Molecule Details

MUS-SCH-c2f96c06-8 View Submission
OCc1ccncc1-c1nc[nH]c1Cc1[nH]cnc1CCl
Molecular Properties
SMILES:
OCc1ccncc1-c1nc[nH]c1Cc1[nH]cnc1CCl
MW: 303.753
Fraction sp3: 0.21
HBA: 4
HBD: 3
Rotatable Bonds: 5
TPSA: 90.48
cLogP: 2.0167
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter6_benzyl_halide

Alkyl Halide

O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12

View
Nc1cncnc1

AAR-POS-d2a4d1df-18

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

View

OCc1ccncc1-c1nc[nH]c1CCl

MUS-SCH-c2f96c06-14
0.683

View
Cc1nc(CCl)c(Cc2[nH]cnc2-c2cnccc2CO)[nH]1

MUS-SCH-c2f96c06-7
0.658

View
OCc1ccncc1-c1nc[nH]c1Cc1cnc[nH]1

MUS-SCH-c2f96c06-13
0.627

View
OCc1ccncc1-c1nc[nH]c1Cc1ncccc1Cl

MUS-SCH-c2f96c06-10
0.595

View
OCc1ccncc1-c1nc[nH]c1Cc1cc(Cl)ccn1

MUS-SCH-c2f96c06-5
0.573

View
Nc1c(Cl)ccnc1Cc1[nH]cnc1-c1cnccc1CO

MUS-SCH-c2f96c06-9
0.571

View
OCc1ccncc1-c1nc[nH]c1CCc1nc[nH]c1Cl

MUS-SCH-c2f96c06-11
0.554

View
OCc1ccncc1-c1nc[nH]c1C[C@H](O)CCl

MUS-SCH-c2f96c06-6
0.549

View
C[C@@H](O)Cc1[nH]cnc1-c1cnccc1CO

MUS-SCH-c2f96c06-12
0.543

View
O=C(O)c1c[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1

MUS-SCH-c2f96c06-2
0.276

View
OCc1ccncc1-c1cc(CCc2cn[nH]c2Cl)ccn1

MUS-SCH-c2f96c06-3
0.275

View
OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1

MUS-SCH-c2f96c06-4
0.267

View
OCc1ccncc1-c1cc(CCc2cn[nH]c2)ccn1

KRI-LIF-2e3dfaa5-1
0.267

View
OCc1ccncc1-c1cc(Cc2ccc3ccccc3c2)ccn1

WAR-XCH-b0339bbe-15
0.258

View
OCc1ccncc1-c1cc(C2(c3ccccc3)CCCCC2)ccn1

WAR-XCH-79d12f6e-13
0.253

View
O=C(O)c1n[nH]c(Cl)c1CCc1ccnc(-c2cnccc2CO)c1

MUS-SCH-c2f96c06-1
0.250

View
OCc1ccncc1-c1cc(C2(C#Cc3ccccn3)CCCCC2)ccn1

WAR-XCH-79d12f6e-15
0.219

View
Cc1[nH]cnc1Cc1nc(O)sc1CCl

MAR-TRE-aca67d11-92
0.205

View
O=C(Nc1cnccc1CO)C(O)C1CCCCC1

CHA-KIN-ceadbd93-3
0.200

View
O=C(Cc1ccccc1Cc1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-5
0.196

View
O=C(Cc1ccccc1-c1ccccn1)Nc1cnccc1CO

THO-SYG-cc9e9a11-6
0.194

View
CCC(CC)(CC(=O)O)NC(=O)Cc1c[nH]c2ncccc12

MAR-TRE-3159af1a-8
0.191

View
OCc1ccccc1Sc1ccccc1CNc1c[nH]nc1CCl

MAR-TRE-423310b6-25
0.189

View
Cc1ncc(CO)c(CNc2cnc(CCl)[nH]2)c1O

MAR-TRE-87acfbcc-34
0.189

View
O=C(CC1CCCCC1)Nc1cnccc1CO

CHA-KIN-ceadbd93-2
0.189

View
N#Cc1ccc(-c2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-8
0.189

View
ClCc1ncc(NCc2cccnc2)[nH]1

MAR-TRE-87acfbcc-76
0.188

View
CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.188

View
O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.188

View
O=C(NCc1c(F)ccc2[nH]cnc12)c1cncnc1

MAR-TRE-e82e6c98-18
0.188

View
NC1=S(CO)C(O)=S(CO)c2[nH]cnc21

BUT-SEX-9e782cc8-2
0.188

View
CN1CCN(CC(=O)Nc2cnccc2CCNC(=O)NC2CCCCC2)CC1

DAR-DIA-03336633-6
0.188

View
ClCc1n[nH]cc1NCc1cccnc1

MAR-TRE-423310b6-46
0.186

View
O=C(Nc1cccc(Cl)c1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-3
0.186

View
N#Cc1ccc(Cc2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-7
0.185

View
O=C(CC12CCC(CC1)C2)Nc1cnccc1CO

CHA-KIN-ceadbd93-1
0.185

View
O=C(Nc1ccccc1)Nc1cnccc1Cc1ccccc1

WIL-UNI-5578df48-11
0.185

View
CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.184

View
O=C(CC1(C#Cc2ccncn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-7
0.184

View
O=C(CCl)N1CCN(Cc2cc(Cl)cc3cnccc23)CC1

JOO-PER-58e158bd-1
0.184

View
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cnccc2CNc2ccc(C#N)cn2)c1

MAK-UNK-148caf23-15
0.183

View
O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cnccn1

RED-RED-10c9212c-54
0.183

View
CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

PET-SGC-c429dc17-1
0.182

View
O=C(Nc1ccncn1)Nc1sc2cc[nH]c2c1CC1CCC(O)CC1

SAL-INS-3161d1be-3
0.182

View
CC(=O)Nc1cnccc1CCNC(=O)NC1CCCCC1

CES-WAB-18e74d70-1
0.182

View
C#Cc1c(Cc2cc(C)cc3ccnnc23)nc(-c2cnccc2C)c2n[nH]c(C)c12

STE-UNK-a3cce3f2-1
0.181

View
O=C(Nc1cnccc1CO)C1CCOc2ccc(Cl)cc21

LON-WEI-0a73fcb8-7
0.181

View
O=C(NC(CCO)c1cccc(F)c1)c1cncnc1

MAR-TRE-66ac689e-68
0.181

View
OCc1ccncc1CCc1ccnc(C2(C#Cc3ccccn3)CCCCC2)c1

WAR-XCH-bdd24732-21
0.180

View
CCCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-1
0.180

View
O=C(NCC(=O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-4f781e27-96
0.179

View
N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1

CHA-KIN-ceadbd93-5
0.179

View
CC(=O)Nc1cnccc1CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-2
0.178

View
C=CC(=O)N(c1ccc(CCl)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-4
0.178

View
ON(Cc1cccnc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-43
0.178

View
CC(=O)Nc1cnccc1CC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAK-UNK-f203cb68-1
0.178

View
O=C(NC(CCO)c1ccc(Cl)c(F)c1)c1cncnc1

MAR-TRE-799db12b-15
0.177

View
CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.176

View
O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-a3ef7265-3
0.176

View
Cc1ccncc1N(C(=O)Cc1cccc(Cl)c1)c1ocnc1CO

BAR-COM-ebf5acce-8
0.176

View
O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.176

View
O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.176

View
O=C(O)CCC(NC(=O)c1cncnc1)c1cccc(Cl)c1

MAR-TRE-66ac689e-92
0.175

View
Cc1ccncc1Cc1n[nH]cc1-c1nccc(C2CC2)c1C

STE-UNK-e42f3418-1
0.175

View
CC(=O)Nc1cnccc1CCC/N=C/NC1CCCCC1

MAK-UNK-f2409524-1
0.175

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2cnc[nH]2)c1

RAL-THA-6b94ceba-11
0.175

View
N#Cc1cncc(NC(=O)Cc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-2
0.175

View
O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.174

View
O=C(Cc1c[nH]c2ncccc12)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-12
0.173

View
C=CC(=O)N(c1ccc(CCl)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-5
0.173

View
N#Cc1ncc(CNC(=O)CCl)cn1

MAK-UNK-72659d64-2
0.173

View
N=C(N)Cc1cnccc1CC(=O)c1ccccc1

ERI-WAB-56c49854-1
0.172

View
O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.172

View
O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(OCc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1

VLA-UNK-792b5d03-2
0.172

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

MAR-TRE-9d18ae8c-46
0.172

View
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.172

View
O=C(NC(CCc1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-50
0.172

View
COC(=O)CC(NC(=O)c1cncnc1)c1ccnc(Cl)c1

MAR-TRE-e82e6c98-46
0.172

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2nnc[nH]2)c1

RAL-THA-6b94ceba-10
0.171

View
O=C(CC1(C#Cc2c[nH]cn2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-6
0.171

View
CCc1c[nH]c2c(Oc3cc(Cc4cnc[nH]4)ccn3)cc(F)cc12

BEN-VAN-d8fd1356-7
0.171

View
CCCc1c[nH]c2c(Oc3cc(-c4cnc[nH]4)ccn3)cc(F)cc12

BEN-VAN-d8fd1356-10
0.171

View
CCOc1cnc(-c2cnccc2C)cc1-c1cc(Cl)cc(C(=O)Nc2ccco2)c1

BEN-VAN-5787f7d3-14
0.171

View
O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.171

View
ON(Cc1cccnc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-66
0.170

View
O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.170

View
O=C(O)CC(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-70
0.170

View
O=C(NCc1ccc(N2CCCCC2CCO)nc1)c1cncnc1

MAR-TRE-8190bb11-99
0.170

View
N#Cc1ccc(NCc2ccncc2NC(=O)Nc2ccccc2)nc1

MAK-UNK-30aad1f1-4
0.170

View
OCc1cncnc1

JOH-IMS-4b4cc7e6-2
0.169

View
O=C(NC(CCO)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-62
0.169

View
Cc1ccncc1NC(=O)Cc1ccc2nc[nH]c2c1

GAB-REV-70cc3ca5-18
0.168

View
COC(=O)C(Cc1c[nH]c2cccc(F)c12)NC(=O)c1cncnc1

MAR-TRE-a9136c7b-22
0.168

View
CC(=O)Nc1cnccc1-c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-7
0.168

View
Cc1ccncc1NC(O)CC1(CC2CCC(O)CC2)C=C[SH]=C1

GAB-UNA-73b7ed31-1
0.168

View
Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C)c(F)c2F)c1

MAT-POS-f42f3716-6
0.168

View
O=C(CNC(=O)c1cncnc1)NCc1ccncc1

MAR-TRE-e82e6c98-54
0.167

View
O=C(NC(Cc1ccnc(Br)c1Br)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-48
0.167

View
O=C(CNC(=O)c1ccco1)NCC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-60
0.167

View
O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.167

View

Discussion:

Contributor: Mussa Quareshy, School of Life Sciences, University of Warwick, UK - Tue, 24 Mar 2020 22:13:42 +0000