Molecule Details

Molecular Properties
SMILES:
Oc1ccccn1
MW: 95.101
Fraction sp3: 0.0
HBA: 2
HBD: 1
Rotatable Bonds: 0
TPSA: 33.12
cLogP: 0.7872
Covalent Warhead:
Covalent Fragment:
Source
Enamine BB: EN300-21469
Enamine SCR: Z1245646663
Mcule: MCULE-2999696825
MolPort: MolPort-004-964-177
O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.312

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.308

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O=S1(=O)CC(Oc2ccccn2)C1

MAK-UNK-1bb0b7ee-6
0.268

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N=C(S)c1ncccn1

AAR-POS-5507155c-3
0.267

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Oc1nc(CCc2ccccn2)c(CCl)s1

MAR-TRE-aca67d11-35
0.265

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N#Cc1ccccc1COC(=O)c1ccccn1

MAR-TRE-14ce9fd6-87
0.264

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COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.264

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.257

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccn1

DRV-DNY-ae159ed1-17
0.255

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.250

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CN(C(=O)c1ccccn1)c1ccc2c(c1)OCO2

JON-UNI-93996c9d-5
0.250

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Cl[Au+]=c1n(Cc2ccccn2)ccn1Cc1ccccn1

MAR-TRE-d3c2bf0e-57
0.250

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O=C(CCl)N1CCN(c2ccccn2)CC1

SAD-SAT-5b1897b2-3
0.250

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O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1

ROM-UNK-ef52a3c9-1
0.245

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O=C(Cc1ccccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-6
0.245

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ON(Cc1ccccn1)c1c[nH]nc1CCl

MAR-TRE-423310b6-84
0.245

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CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1
0.245

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.241

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NC(=O)N1CCN(C(=O)C(O)(F)c2ccccn2)CC1

JON-UIO-066ce08b-2
0.240

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Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1

AAR-POS-0daf6b7e-42
0.239

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Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1

MAR-TRE-d3c2bf0e-62
0.234

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C=C(CC)N(C(=O)c1ccccn1)c1ccc(OC)c(OC)c1

JON-UNI-93996c9d-2
0.233

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O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.228

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COc1ccc(C2CC(C)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-12
0.227

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c1ccc(OCC2(c3ccccn3)CCCC2)nc1

MAK-UNK-1bb0b7ee-1
0.224

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c1ccncc1

KTA-UNK-dac325de-3
0.217

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O=C(NC(Cc1ccccn1)c1ccccn1)c1cncnc1

MAR-TRE-4f781e27-44
0.217

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c1ccc(N2CCC3(CCOC3)C2)nc1

SAN-PRI-c9355cc8-1
0.212

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N#Cc1ccc(NC(=O)CSc2ccccn2)cc1

MAR-TRE-1c920f6f-75
0.211

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)Oc1ccccn1

MAK-UNK-1bb0b7ee-7
0.210

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O=C(c1ccccn1)N1CC(c2ccc3c(c2)OCO3)C=N1

JON-UNI-93996c9d-3
0.209

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O=C(NCc1cccc(NC(=O)c2ccccn2)c1)c1cncnc1

MAR-TRE-92684b97-6
0.209

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O=C(O)Cn1c(=O)c(=O)[nH]c2ncccc21

MAR-TRE-67513f76-26
0.208

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.207

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Cc1ccncc1NC(=O)CCc1ccccn1

BEN-DND-93268d01-4
0.207

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O=C(CSc1ccccn1)N(C1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-5
0.206

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O=C(CSc1ccccn1)N(C1CCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-6
0.206

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.206

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.206

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.205

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O=S1(=O)CC(OCC2(c3ccccn3)CCCC2)C1

MAK-UNK-1bb0b7ee-2
0.204

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O=C(NC(CCc1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-50
0.203

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O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-17
0.203

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O=C(CSc1ccccn1)N(C1CC(O)C1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-15
0.203

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O=C(Nc1c[nH]nc1-c1ccccn1)c1cccc2nccn12

COM-UCB-8c7d23dc-15
0.203

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NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41
0.200

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CC(=O)NC(Cc1ccc(Oc2ccccn2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-29
0.200

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O=C(CSc1ccccn1)N(C1CCCCC1)C1CCS(=O)(=O)C1

NJA-MAN-b9fb953f-4
0.200

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.200

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.200

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O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.200

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O=C(NC(c1ccc(F)cc1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-15
0.200

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O=C(CSc1ccccn1)C(O)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-43
0.200

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CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.200

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccc1

NJA-MAN-00c90aa2-3
0.197

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CC(C)(O)CN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-34
0.197

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N#Cc1cccnc1SCC(=O)Nc1ccccc1O

MAR-TRE-1c920f6f-3
0.197

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CS(O)(O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-bfd3647f-1
0.197

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CS(=O)(=O)NCCC(c1ccccc1)C(O)Nc1ccccn1

AND-WAB-6ed53ced-1
0.197

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Cn1cc(NC(=O)Nc2ccccn2)c2ccccc2c1=O

MAT-POS-af71705c-1
0.197

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Cc1ccccc1Nc1nc(-c2ccccn2)cs1

MAT-POS-b5746674-49
0.196

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O=C(Nc1ccccc1)Nc1cccnc1F

SID-ELM-8b394441-1
0.196

View
O=C(Nc1ccccc1)Nc1cccnc1Cl

SID-ELM-8b394441-3
0.196

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CNS(=O)(=O)C(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-49
0.194

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Brc1cccnc1

MAK-UNK-2c1752f0-3
0.194

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O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-44
0.194

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Cc1ccc(C(NC(=O)c2cncnc2)c2ccccn2)cc1

MAR-TRE-9d18ae8c-41
0.194

View
COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.194

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c1ccc(C2CC2c2ccc3c(c2)OCCO3)nc1

JON-UNI-93996c9d-10
0.193

View
O=C(Cc1ccccc1)Nc1cccnc1Cl

MAK-UNK-a7b37c5e-3
0.192

View
COc1ccc(C2CC(C(F)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-4
0.192

View
N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.191

View
O=C(CSc1ccccn1)N(CC1COC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-18
0.191

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O=C(CSc1ccccn1)N(C1CCOC1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-14
0.191

View
NS(=O)(=O)c1cccc(C2(C#Cc3ccccn3)CCCC2)c1

WAR-XCH-e55cba98-12
0.190

View
CC(=O)c1cc(C#N)c(SCc2ccccn2)nc1C

MAR-TRE-0fda4e82-12
0.190

View
NS(=O)(=O)c1ccc(N2CCC(CSc3ccccn3)CC2)cc1

WAR-XCH-b72a1bbc-41
0.190

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Clc1ccc(CNc2cccnc2)c(CNc2ccccn2)c1

CAS-DEP-167c18e3-1
0.190

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O=c1[nH]c2cccnc2c(=O)n1Cc1ccccn1

MAR-TRE-4b834d9a-44
0.190

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COc1ccc(C2CC(C(Cl)=C(N)N)=NN2C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-6
0.189

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COc1cc(C2C(F)CN(C(=O)c3ccccn3)N=S2N)ccc1SC

JON-UNI-93996c9d-9
0.189

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Cn1c(=O)c(=O)n(CC(=O)O)c2cccnc21

MAR-TRE-9c797165-18
0.189

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CC(=O)N[C@@H](Cc1c[nH]c2ncccc12)C(=O)NCc1ccccc1

NIC-BIO-3276ca7f-4
0.188

View
O=C(Nc1cccnc1SCc1ccccn1)[C@@H]1CCCO1

MAR-TRE-d0525fbf-78
0.188

View
O=C(CSc1ccccn1)N(c1ncccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-68
0.188

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CNN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-42
0.188

View
O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

NJA-MAN-b8640440-6
0.188

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O=C(CSc1ccccn1)N(OCCO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-13
0.188

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NC(=O)Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21

MAR-TRE-d0525fbf-34
0.188

View
O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1nccn1

NJA-MAN-00c90aa2-32
0.188

View
CS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-36
0.188

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c1ccc(OC2CCN(Cc3ccsc3)CC2)nc1

MAK-UNK-a7992eb3-16
0.186

View
CSc1nc(N)nc(SCc2ccccn2)c1C#N

MAR-TRE-a3327163-31
0.186

View
Cc1ccc(Nc2nc(-c3ccccn3)cs2)c(C)c1

MAT-POS-b5746674-50
0.186

View
Cn1c(=O)c(=O)n(CC(=O)O)c2ncccc21

MAR-TRE-7f7bb9f0-87
0.185

View
CC(C)(O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-12
0.185

View
O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-5
0.185

View
O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.185

View
Cc1ccncc1NC(=O)Cc1ccccc1Cc1ccccn1

THO-SYG-cc9e9a11-1
0.185

View
O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1

MAR-TRE-9d18ae8c-46
0.185

View
O=C(NNC(=O)C1=CC=CC=N1)C1=CC=CC=N1

0.438

View
O=C(NC1=CC=C(O)N=C1)C1=CC=CC=N1

0.381

View
O=C(NC1=CC=C(O)C=C1)C1=CC=CC=N1

0.366

View
O=C(NC1=CC=CC=C1O)C1=CC=CC=N1

0.366

View
O=C(NNC(=O)C1=CC=CC=N1)C1=CC=C(O)N=C1

0.356

View
O=C(NC1=CC=C(O)N=N1)C1=CC=CC=N1

0.349

View
CN(C(=O)C1=CC=C(O)N=C1)C1=CC=CC=N1

0.348

View
O=C(NCC1=CC=C(O)N=C1)C1=CC=CC=N1

0.348

View
C1=CC=C(N2CCN(C3=CC=CC=N3)CC2)N=C1

0.333

View
C1=CC=C(NCCNC2=CC=CC=N2)N=C1

0.333

View
CC(NC(=O)C1=CC=CC=N1)C1=CC=NC(O)=C1

0.327

View
OCCCCSC1=CC=CC=N1

0.325

View
O[C@H]1CN(C2=CC=CC=N2)C[C@H]1O

0.324

View
OCC(CO)NC1=CC=CC=N1

0.324

View
O=C(C1=CC=C(O)N=C1)N1CCN(C(=O)C2=CC=CC=N2)CC1

0.320

View
O=C(NNC1=CC=CC=N1)C1=CC=C(O)N=C1

0.319

View
C1=CC=C(NCCCNC2=CC=CC=N2)N=C1

0.314

View
C1=CC=C(C2=NN=C(C3=CC=CC=N3)O2)N=C1

0.314

View
OC1=CC(N2CCN(C3=CC=CC=N3)CC2)=CC=N1

0.312

View
OC1=CC=C(CN2CCN(CC3=CC=CC=N3)CC2)C=N1

0.312

View
OC1=CC=C(SCC2=CC=CC=N2)C=C1

0.310

View
OC1=CC=CC=C1CNC1=CC=CC=N1

0.310

View
OCC1=CC=C(C2=CC=CC=N2)C=C1

0.308

View
CC(C)(CNC1=CC=NC(O)=C1)C1=CC=CC=N1

0.306

View
OC1=CC(C2=NC(C3=CC=CC=N3)=CS2)=CC=N1

0.306

View
CCN(CC1=CC=C(O)N=C1)CC1=CC=CC=N1

0.306

View
CC(NCC1=CC=CC=N1)C1=CC=NC(O)=C1

0.306

View
C1=CC=C(SCCCSC2=CC=CC=N2)N=C1

0.306

View
C1=CC=C(SCCCCSC2=CC=CC=N2)N=C1

0.306

View
C1=CC=C(NCCCCNC2=CC=CC=N2)N=C1

0.306

View
OC1=CC=NC(SCC2=CC=CC=N2)=N1

0.304

View
OC1=CC(N2CCN(C3=CC=CC=N3)CC2)=NC=N1

0.304

View
OC1=CC=C(CN2CCN(CC3=CC=CC=N3)CC2)N=N1

0.304

View
OC1=CC=CC=C1SCC1=CC=CC=N1

0.302

View
C[C@H](NC1=CC=CC=N1)C(=O)O

0.300

View
C[C@@H](NC1=CC=CC=N1)C(=O)O

0.300

View
CN(CC1=CC=CC=N1)CC1=CC=C(O)N=N1

0.298

View
OC1=CC=CC=C1CNCC1=CC=CC=N1

0.295

View
OC1=CC(NCCCCNC2=CC=CC=N2)=CC=N1

0.294

View
OC1=CC(N(CC2=CC=CC=N2)C2CC2)=CC=N1

0.294

View
OCCCCNC1=CC=CC=N1

0.293

View
O=S(=O)(C1=CC=CC=N1)C(F)CO

0.293

View
O=C(O)CN(CC1=CC=CC=N1)CC1=CC=CC=N1

0.293

View
OC1=CC(NCCCNC2=CC=CC=N2)=NC=N1

0.292

View
ClC1=CC(Cl)=CC(C2=CC=CC=N2)=C1

0.289

View
OC1=CC=C(SCCC2=CC=CC=N2)C=C1

0.289

View
OC1=CC(N2CCN(CC3=CC=CC=N3)CC2)=CC=N1

0.288

View
OC1=CC=C(CN2CCN(C3=CC=CC=N3)CC2)C=N1

0.288

View
CN(CCC1=CC=CC=N1)CC1=CC=C(O)N=C1

0.288

View
OC1=CC=CN=C1C1=CC=C(C2=CC=CC=C2)C=C1

0.286

View
OC1=CC(NCCCCNC2=CC=CC=N2)=NC=N1

0.286

View
CC(CNCC1=CC=C(O)N=C1)C1=CC=CC=N1

0.283

View
OC1=CC(N2CCC(C3=CC=CC=N3)C2)=CC=N1

0.283

View
OC1=CC=C(N2CCN(C3=CC=CC=N3)CC2)C=C1

0.283

View
OC1=CC(N2CCC3=CC=CC=C3CC2)=CC=N1

0.283

View
OC1=CC=CC=C1N1CCN(C2=CC=CC=N2)CC1

0.283

View
OC1=CC=CC=C1SCCC1=CC=CC=N1

0.283

View
OC1=CC=C(CCNC2=CC=CC=N2)C=C1

0.283

View
NC1=NC(O)=CC(N2CCN(C3=CC=CC=N3)CC2)=N1

0.280

View
CC1=NC(O)=CC(N2CCN(C3=CC=CC=N3)CC2)=N1

0.280

View
CC1=NC(O)=CC(NCCNC2=CC=CC=N2)=N1

0.280

View
OC1=CC(C2=CC=CC=C2Cl)=CC=N1

0.279

View
CC1=CC=CC=C1C1=CC=NC(O)=C1

0.279

View
OC1=CC(C2=CC=CC=C2F)=CC=N1

0.279

View
CC(CNCC1=CC=NC(O)=C1)C1=CC=CC=N1

0.278

View
CN(C)CCN(CC1=CC=C(O)N=C1)CC1=CC=CC=N1

0.278

View
OC1=CN=C(N2CCN(C3=CC=CC=N3)CC2)N=C1

0.277

View
C1=CC=C(N2CCN(C3=CN=C(N4CCN(C5=CC=CC=N5)CC4)C=N3)CC2)N=C1

0.275

View
OCC1=CC=C(CSC2=CC=CC=N2)C=C1

0.273

View
OC1CN(CC2=CC=CC=N2)CCN(CC2=CC=CC=N2)C1

0.273

View
OC1=CC(CNC2=NC=CC=N2)=CC=N1

0.273

View
CC1=CC(O)=NC(NCCC2=CC=CC=N2)=N1

0.269

View
C1=CC=C(N2CCC3=CC=CC=C3CC2)N=C1

0.268

View
OC1=CC=CC(C2=CC=NC(O)=C2)=C1

0.268

View
OC1=CC=C(C2=CC=CC=C2F)C=N1

0.268

View
OC1=CC(N2CCC(OC3=CC=CC=N3)CC2)=CC=N1

0.268

View
OC1=CC=CN=C1C1=CC=CC=C1C(F)(F)F

0.267

View
CC(NC1=CC=CC=N1)C1=CC=CC(O)=C1

0.265

View
C[C@H](NC1=CC=CC=N1)C1=CC=CC(O)=C1

0.265

View
CC1=CC(O)=NC(NCCNC2=CC=CC=N2)=N1

0.264

View
OC1=CC=CN=C1C1=CC=CC=C1Cl

0.262

View
OC1=CC(C2=CC=CC=C2C(F)(F)F)=CC=N1

0.261

View
OCC1=CC=CC=C1C1=CC=NC(O)=C1

0.261

View
OC1=CC(C2=CC=CC(F)=C2)=CC=N1

0.256

View
OCC1=CC=C(CCNC2=CC=CC=N2)C=C1

0.255

View
COC1=CC=CC=C1C1=CC=NC(O)=C1

0.255

View
OC1=CC=C2CCN(C3=CC=CC=N3)CCC2=C1

0.255

View
OC1=CC(N2CCN(C3=NC=CC=N3)CC2)=CC=N1

0.250

View
OC1=CC(C2=CC=CC3=CC=CC=C23)=CC=N1

0.240

View
OC1=CC=CC=C1C1=CC=CC2=CC=CN=C12

0.239

View
ClC1=CC=C(NCCNC2=CC=CC=N2)N=C1

0.239

View
ClC1=CC=C(N2CCN(C3=CC=CC=N3)CC2)N=C1

0.239

View
OC1=CC(N2CC(O)C2)=CC=N1

0.238

View
ClC1=CC=C(CSC2=CC=CC=N2)N=C1

0.234

View
ClC1=CC=C(C2=NN=C(C3=CC=CC=N3)O2)N=C1

0.229

View
CC(NC1=CC=C(Cl)C=N1)C1=CC=CC=N1

0.220

View
C[C@H](NC1=CC=C(Cl)C=N1)C1=CC=CC=N1

0.220

View
O=C1CCC2(CCN(C3=CC=CC=N3)CC2)N1

0.212

View
OC1=CC(N2C[C@H]3CCCC[C@H]3C2)=CC=N1

0.208

View
OC1CN(C2=NC=CC3=CC=CC=C23)C1

0.176

View
Oc1ccccn1

1.000

View
C.Oc1ccccn1 |$2-Pyridinol;;;;;;;$|

0.947

View
Oc1cccc(O)n1

0.375

View
Cl.Oc1cccc(O)n1

0.360

View


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