Molecule Details

DRV-DNY-ae159ed1-20 View Submission
Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2n1
Molecular Properties
SMILES:
Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2n1
MW: 275.311
Fraction sp3: 0.0
HBA: 4
HBD: 1
Rotatable Bonds: 3
TPSA: 68.87
cLogP: 3.1081
Covalent Warhead: ✗
Covalent Fragment: ✗

aniline

Filter44_michael_acceptor2

aniline

Ketone

Dye 9

vinyl michael acceptor1

analine

N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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Nc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-13
0.591

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccc1

DRV-DNY-ae159ed1-1
0.578

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc2ccccc12

DRV-DNY-ae159ed1-19
0.577

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Br)cc1

DRV-DNY-ae159ed1-4
0.567

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(O)cc1

DRV-DNY-ae159ed1-11
0.561

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Nc1cccc(C(=O)/C=C/c2cnc3ccccc3n2)c1

DRV-DNY-ae159ed1-14
0.557

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

DRV-DNY-ae159ed1-17
0.552

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O=C(/C=C/c1cnc2ccccc2n1)c1ccncc1

DRV-DNY-ae159ed1-15
0.552

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(Cl)cc1

DRV-DNY-ae159ed1-3
0.544

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(I)cc1

DRV-DNY-ae159ed1-5
0.544

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(F)cc1

DRV-DNY-ae159ed1-2
0.544

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Cc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-6
0.544

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O=C(/C=C/c1cnc2ccccc2n1)c1cccnc1

DRV-DNY-ae159ed1-16
0.544

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(Br)c1

DRV-DNY-ae159ed1-10
0.543

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COc1ccc(C(=O)/C=C/c2cnc3ccccc3n2)cc1

DRV-DNY-ae159ed1-7
0.529

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc(O)c1

DRV-DNY-ae159ed1-12
0.521

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc([N+](=O)[O-])cc1

DRV-DNY-ae159ed1-8
0.514

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc2ccccc2c1

DRV-DNY-ae159ed1-18
0.500

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O=C(/C=C/c1cnc2ccccc2n1)c1cccc([N+](=O)[O-])c1

DRV-DNY-ae159ed1-9
0.481

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C1=CC2N=C(c3cnc4ccccc4n3)OC2C=C1

DRV-DNY-5c7d8ee8-1
0.263

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Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)nc1

MAR-TRE-4b834d9a-64
0.256

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.250

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O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.250

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O=C(NS(=O)(=O)c1cnc2ccccc2n1)c1cncnc1

MAR-TRE-66ac689e-39
0.247

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Brc1ccc2oc(-c3cnc4ccccc4n3)nc2c1

DRV-DNY-5c7d8ee8-2
0.233

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Nc1ccccc1CCC(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-39
0.231

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COc1ccc([N+](=O)[O-])cc1COC(=O)c1cnc2ccccc2n1

RED-RED-10c9212c-30
0.229

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Nc1cccc(C(=O)Oc2cncc(Cl)c2)c1Cl

JON-UIO-25071d63-6
0.229

View
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c(C)c1

MAR-LAB-ff9967db-7
0.225

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CCOc1ccccc1C(=O)/C=C/c1cc(C)cc(Br)c1O

DRR-SHR-9a662592-1
0.222

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Nc1ccccc1CNC(=O)CCSc1nc2ccccc2s1

AAR-UNI-c25c2f1e-76
0.221

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.215

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.212

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.212

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CCOc1ccccc1/C=C/C(=O)c1cc(C)cc(Br)c1O

DRR-SHR-2ae5ab8c-7
0.204

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COc1ccccc1OCCNC(=O)c1cc(N)nc2ccccc12

DAR-DIA-8e329c92-1
0.204

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O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.204

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CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(Br)c1O

DRR-SHR-2ae5ab8c-6
0.200

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O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.198

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NC(=O)c1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-97d58b1d-1
0.193

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CCOc1ccccc1/C=C/C(=O)c1cc(I)cc(I)c1O

DRR-SHR-2ae5ab8c-10
0.191

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O=C(Oc1cncc(Br)c1)c1ccccc1P

JON-UIO-d041ac75-3
0.190

View
CCOc1ccccc1/C=C/C(=O)c1cc(C)cc(I)c1O

DRR-SHR-2ae5ab8c-9
0.189

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Nc1ccccc1Cc1ccccc1NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-69
0.189

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O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.188

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COc1ccc(NC(=O)c2c(C)nc3ccccc3c2-c2ccccc2)cc1

CLI-TLC-2cc8a57a-1
0.188

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CCOc1ccccc1/C=C/C(=O)c1cc(Cl)cc(I)c1O

DRR-SHR-2ae5ab8c-8
0.188

View
Cc1cccc(CN2CCN(c3nc4ccccc4nc3C)CC2)c1

RED-RED-10c9212c-24
0.187

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Cn1c(O)c(/C=C/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-11
0.185

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O=C(Nc1cnc2ccccc2c1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1

MAR-TRE-f6f5f473-33
0.185

View
O=C(NS(=O)(=O)c1cnc2ccccc2c1)c1cncnc1

MAR-TRE-92684b97-65
0.185

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O=C(c1cnc2ccccc2c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-28
0.185

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O=C(c1nc(O)sc1CCl)c1cnnc2ccccc12

MAR-TRE-aca67d11-49
0.185

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NC(=O)c1cc(C(=O)c2ccccc2)cc2nc3c(C(=O)O)cccc3nc12

BER-UNK-c44c38d5-3
0.183

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CC(NC(=O)c1cnc2sccn2c1=O)c1nc2ccccc2n1C

WIL-UNI-d4749f31-31
0.181

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C=CC(=O)NCc1ccc(-c2nc3ccccc3s2)o1

AHN-SAT-324b361c-1
0.181

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O=C(/C=C/c1ccccc1)c1ccccc1

DAV-IMP-59dd6621-12
0.181

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NC(O)(O)c1ccccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-314afe9d-4
0.180

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O=C(O)CCc1nc2ccccc2[nH]1

MAR-TRE-ebcc4ad6-45
0.179

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Cc1ccncc1NC(=O)Cc1nc2ccccc2[nH]1

GAB-REV-70cc3ca5-9
0.179

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CC(NC(=O)c1ccccc1OCC(N)=O)c1cnn(C)c1

BAR-COM-4e090d3a-62
0.179

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CC1(CSc2ccccc2C(=O)Nc2cccnc2)NC(=O)NC1=O

MAR-TRE-2fd8122f-73
0.178

View
Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12

BAR-COM-0f94fc3d-55
0.178

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.178

View
Cc1ccc(Cl)c(OC(C)C(=O)Nc2cnc3ccccc3c2)c1

UNK-UNK-2ede4078-37
0.176

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O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.176

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Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.175

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O=C(NC(Cc1cnc2ccccc2c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-98
0.175

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.175

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CN(Cc1nc2ccccc2n1C)C(=O)c1cnc(-c2cccnc2)nc1

MAT-POS-ea426761-100
0.175

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C=CC(=O)NC(C(=O)NCc1cc2ccccc2o1)c1cccnc1

NIM-UNI-bb9030bf-9
0.175

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NC(=O)C1CCN(Cc2nc(O)c3ccccc3n2)CC1

MAR-TRE-f5c2d31c-48
0.174

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Nc1nc(C(=O)Nc2cccnc2)nc(N2CCOCC2)n1

MAR-TRE-2fd8122f-89
0.173

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O=[N+]([O-])c1ccc(-n2nc(-c3ccc(F)cc3)cc2-c2cnc3ccccc3n2)c([N+](=O)[O-])c1

DRV-DNY-3e405af9-9
0.173

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.172

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O=P(O)(O)Oc1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-c6f69784-1
0.172

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.172

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NC1=c2cccc(C(=O)Oc3cncc(Cl)c3)c2=CCN1

JON-UIO-314afe9d-11
0.172

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O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1

DAV-IMP-59dd6621-11
0.171

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O=C(Nc1ccccc1)Nc1cnc2ccc([N+](=O)[O-])cc2n1

ROD-LAS-d5538ff9-9
0.170

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.170

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N=C(CN)c1c(Cl)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-5
0.170

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N[C@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)c1ccccc1

MAR-TRE-04c86cea-19
0.170

View
N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.170

View
C=CC(=O)N1CCCC(c2nc3ccccc3s2)C1

JOO-IND-b13e14cc-1
0.170

View
COc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)cc1OC

MAR-TRE-f5c2d31c-91
0.170

View
CS(=O)(=O)Cc1nc2ccccc2[nH]1

AAR-POS-0daf6b7e-39
0.169

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.169

View
NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-78
0.169

View
Nc1c(P)cccc1C(=O)Oc1cncc(Cl)c1

JON-UIO-e1edb2d8-2
0.169

View
O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.169

View
NC(=O)c1cccc(C(=O)Oc2cncc(Cl)c2)c1N

JON-UIO-314afe9d-2
0.169

View
Nc1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-3
0.168

View
NC(=O)C1Cc2ccccc2N(CC(=O)Nc2cnccn2)C1

BAR-COM-4e090d3a-21
0.168

View
O=C(NCCCSc1nc2ccccc2s1)NC1CCCC1

AAR-UNI-c25c2f1e-69
0.168

View
NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

LON-WEI-ff7b210a-8
0.168

View
NC1=Nc2nc3ccccc3n2C(c2ccc(-c3nc4ccccc4s3)o2)N1

MAT-POS-ea426761-82
0.168

View
CCNC(=O)c1ccc(NCc2nc3ccccc3c(=O)[nH]2)nc1

MAR-TRE-c8530538-26
0.167

View
O=C(Nc1ccccc1)N(c1cccnc1)c1ccccn1

DAR-DIA-fc970077-14
0.167

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O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cnc2ccccc2c1

UNK-UNK-2ede4078-83
0.167

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Discussion:

Contributor: Dr. Vidya Desai, Dnyanprassarak Mandals College and Research Centre - Fri, 03 Apr 2020 05:30:41 +0000