Molecule Details

DRV-DNY-ae159ed1-16 View Submission
O=C(/C=C/c1cnc2ccccc2n1)c1cccnc1
Molecular Properties
SMILES:
O=C(/C=C/c1cnc2ccccc2n1)c1cccnc1
MW: 261.284
Fraction sp3: 0.0
HBA: 4
HBD: 0
Rotatable Bonds: 3
TPSA: 55.74
cLogP: 2.9209
Covalent Warhead: ✗
Covalent Fragment: ✗

Filter44_michael_acceptor2

Ketone

Dye 9

vinyl michael acceptor1

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

AAR-POS-d2a4d1df-21

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

DRV-DNY-ae159ed1-1
0.695

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

DRV-DNY-ae159ed1-15
0.689

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

DRV-DNY-ae159ed1-11
0.645

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

DRV-DNY-ae159ed1-2
0.625

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

DRV-DNY-ae159ed1-3
0.625

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

DRV-DNY-ae159ed1-4
0.625

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

DRV-DNY-ae159ed1-6
0.625

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

DRV-DNY-ae159ed1-13
0.625

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

DRV-DNY-ae159ed1-5
0.625

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

DRV-DNY-ae159ed1-12
0.621

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

DRV-DNY-ae159ed1-10
0.621

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

DRV-DNY-ae159ed1-14
0.612

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

DRV-DNY-ae159ed1-17
0.609

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

DRV-DNY-ae159ed1-7
0.606

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

DRV-DNY-ae159ed1-9
0.592

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

DRV-DNY-ae159ed1-8
0.588

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

DRV-DNY-ae159ed1-18
0.571

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Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2n1

DRV-DNY-ae159ed1-20
0.544

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

DRV-DNY-ae159ed1-19
0.500

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

MAR-TRE-66ac689e-39
0.312

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C=C(C(=O)Nc1ccccc1)c1cccnc1

BEN-DND-031a96cc-8
0.270

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C1=CC2N=C(c3cnc4ccccc4n3)OC2C=C1

DRV-DNY-5c7d8ee8-1
0.266

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

MAT-POS-ea426761-100
0.263

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C=CC(=O)n1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-10dfa458-36
0.259

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O=C(c1cccnc1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-48
0.256

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Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-26
0.253

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O=C(c1cnc2ccccc2n1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-18
0.253

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O=C(c1cnc2ccccc2n1)c1nc(O)oc1CCl

MAR-TRE-8a25d817-13
0.253

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O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-46
0.250

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.250

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CCn1cc(CNC(=O)c2cccnc2)cn1

MAK-UNK-2c1752f0-1
0.247

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CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2
0.244

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.244

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

MAR-TRE-4b834d9a-96
0.242

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CN(C(=O)c1cccnc1)c1c(Cc2cccc(Cl)c2)nc(C(=O)CCl)n1C

DAR-DIA-bd041b9b-20
0.240

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CC(=O)C(C)c1cccnc1

MAK-UNK-2c1752f0-2
0.239

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.237

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

DAV-IMP-59dd6621-12
0.235

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

ROM-UNK-ef52a3c9-1
0.235

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

DAV-IMP-59dd6621-11
0.234

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1cccnc1

STE-KUL-2e0d2e88-3
0.233

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O=C(NCc1cnn(C(=O)CCl)c1)c1cccnc1

MAK-UNK-10dfa458-35
0.233

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C=C(C(=O)Nc1cccc(Cl)c1)c1cccnc1

BEN-DND-61647d40-20
0.232

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

RED-RED-10c9212c-30
0.232

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.231

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Cn1c(C#N)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-29
0.230

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.229

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.228

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-19
0.228

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

MAR-TRE-92684b97-65
0.227

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N#CNC(=O)N(c1ccccc1)C(C(=O)NCC(=O)c1cccnc1)c1cccnc1

PRA-FNM-52fd7fdf-1
0.227

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.226

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O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.225

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O=C(CCl)N1CCC(c2nc(-c3cccnc3)nc3ccccc23)CC1

WAR-XCH-b0339bbe-19
0.222

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CC(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccnc1

MAR-TRE-c8530538-76
0.221

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C=C(C(=O)Nc1cncc(C#N)c1)c1cccnc1

BEN-DND-61647d40-10
0.221

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.219

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.219

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.218

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Cc1c(C(=O)CCl)cc(Cc2cccc(Cl)c2)n1N(C)C(=O)c1cccnc1

DAR-DIA-bd041b9b-17
0.218

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.217

View
Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-9
0.217

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CCNc1ncc(C#N)cc1CCc1cnc2ccccc2n1

GAB-REV-df64cf17-21
0.217

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O=C(NCc1cccc(NC(=O)c2cccnc2)c1)c1cncnc1

MAR-TRE-4f781e27-2
0.217

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.216

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O=C(N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cccnc1

MAR-TRE-e86a56b5-35
0.216

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.216

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CC(=O)N(C(=O)Nc1ccccc1)c1cccnc1

DAR-DIA-fc970077-9
0.215

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O=C(c1cccnc1)N1CCN(Cc2cc(Cl)c(Cl)cc2F)CC1

JUL-TUD-06b2044f-126
0.215

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

MAR-TRE-92684b97-98
0.215

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

DRR-SHR-2ae5ab8c-8
0.215

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O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.214

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NC(=O)C1CCN(C/C=C(\C(=O)Nc2ccccc2)c2cccnc2)CC1

BEN-DND-031a96cc-7
0.214

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O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-80
0.214

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.214

View
O=C(NC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-8
0.214

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.213

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O=C(Nc1ccccc1Cc1cccnc1)c1cncnc1

MAR-TRE-9d18ae8c-35
0.213

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O=C(Nc1cccnc1)Nc1cccc(CCCc2ccc[nH]2)c1

BAR-COM-21d20d65-3
0.213

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O=C(c1cccnc1)N1CCN(Cc2cc(Cl)cc(Cl)c2OC(F)F)CC1

JUL-TUD-06b2044f-57
0.212

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CN(Cc1nc2ccccc2c(=O)[nH]1)c1nccc(-c2cccnc2)n1

MAR-TRE-c8530538-55
0.212

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

MAR-TRE-2fd8122f-78
0.212

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.211

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Cn1nccc1C(NC(=O)c1cncnc1)c1cccnc1

MAR-TRE-a9136c7b-93
0.211

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Cn1cc(C(NC(=O)c2cncnc2)c2cccnc2)cn1

MAR-TRE-a9136c7b-77
0.211

View
O=C(Nc1cccnc1)c1cc(Cl)cc(Oc2ccccc2)c1

CHR-SOS-7098f804-18
0.211

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O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.211

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.211

View
O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.211

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

NIM-UNI-bb9030bf-16
0.211

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.211

View
O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1cccnc1

RAL-THA-4a5dabff-3
0.210

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CC[C@H](C(=O)Nc1cccnc1)[C@H](O)N(C)C

JOH-IMS-62aeb97d-2
0.210

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O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.210

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

NIM-UNI-bb9030bf-5
0.210

View
O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.210

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.210

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

LIL-FNM-97d58b1d-1
0.209

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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.209

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CS(=O)(=O)NCC(CC(=O)Nc1cccnc1)c1ccccc1

TAM-UNI-c140e31a-10
0.209

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Discussion:

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