Molecule Details

IAN-BAS-e945b602-1 View Submission
O=C(NCc1ncco1)Nc1cncc(NC(=O)c2ccncc2)c1
Molecular Properties
SMILES:
O=C(NCc1ncco1)Nc1cncc(NC(=O)c2ccncc2)c1
MW: 338.327
Fraction sp3: 0.06
HBA: 6
HBD: 3
Rotatable Bonds: 5
TPSA: 122.04
cLogP: 2.0386
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.364

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)Nc1ccccc1

AAR-UNI-c25c2f1e-82
0.295

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CNC(=O)Nc1cncc(N(CC2CC2)C(=O)c2ccncc2)c1

BEN-BAS-26f6b627-1
0.295

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O=C(NCc1ccncc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-97
0.292

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.284

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccccc2)c1

AAR-UNI-c25c2f1e-2
0.281

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O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1cncnc1

MAR-TRE-799db12b-3
0.277

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CNc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-6
0.272

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N#Cc1ccc(NCc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-3
0.271

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NC1(C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)CCOCC1

MAR-TRE-4b834d9a-57
0.265

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O=C(NCc1ccccc1)NCc1cccc(NC(=O)c2ccco2)c1

AAR-UNI-c25c2f1e-35
0.264

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O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.263

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N#Cc1ccc(Nc2cncc(NC(=O)Nc3ccccc3)c2)nc1

MAK-UNK-30aad1f1-16
0.263

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O=C(NCc1ncccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-6
0.261

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O=C(Nc1cncc(CO)c1)N[C@@H]1CC[C@H]2O[C@@H]2C1

FRA-FAC-9ed5a63a-6
0.261

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

MAR-TRE-4f781e27-2
0.260

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NC(=O)Nc1cncc(NC(=O)Nc2cc(-n3nccn3)ccc2OC(N)=O)c1

IAN-BAS-0bc4bd27-1
0.260

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O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-7
0.258

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Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-11
0.255

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Cc1cncc(NC(=O)CNC(=O)CN)c1

MAR-TRE-67513f76-6
0.253

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.253

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O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O

KEI-TRE-d5e2018a-83
0.252

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COCc1nc2cc(NC(=O)c3cncnc3)ccc2o1

MAR-TRE-e82e6c98-38
0.250

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O=C1CCCC(CCOc2ccccc2C(=O)NCc2ncco2)N1

MAR-UNI-cd28c081-1
0.250

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O=C(CCC1CCNCC1)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-f6f5f473-58
0.248

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NC(=O)c1cccc(NC(=O)NCc2noc3ccc(F)cc23)c1

WIL-UNI-1faa9b10-47
0.248

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O=C(Nc1cncc(-c2cnc3[nH]ccc3c2)c1)c1cncnc1

MAR-TRE-66ac689e-46
0.247

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O=C(NCc1sccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-5
0.247

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Cc1ccncc1NC(=O)c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-16
0.245

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.244

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O=C(C[C@@H]1COCCN1)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-4b834d9a-24
0.243

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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)=O)c1

MAR-UCB-195bc32d-32
0.243

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-4
0.243

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O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-5
0.243

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CCC[C@@H](N)C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-04c86cea-90
0.242

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-4
0.242

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-1
0.242

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-7
0.242

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N#Cc1cncc(NC(=O)[C@@]2(c3cccnc3)CO2)c1

BEN-DND-61647d40-9
0.242

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N#Cc1cncc(NC(=O)Nc2cccnc2)c1

CHR-SOS-363cfb78-1
0.241

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COCc1cncc(NC(=O)C(C)(C)C)c1

IAN-BAS-daf5a467-1
0.241

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O=C(NCc1ccns1)Nc1cccc(CN2CCCC2=O)c1

BAR-COM-4e090d3a-61
0.240

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N[C@@H](C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1)C1CCOCC1

MAR-TRE-4b834d9a-92
0.240

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

MAR-TRE-92684b97-6
0.240

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O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-31
0.240

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-3e0f9c09-1
0.240

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O=C(O)CCCc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

JAN-LUN-8953ce76-6
0.240

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-3e0f9c09-2
0.240

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NC(=O)CCCc1cncc(NC(=O)Nc2cccc(O)c2)c1

JAN-LUN-8953ce76-4
0.240

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1

CHR-SOS-363cfb78-2
0.239

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O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.239

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O=C(NCc1cccc(NC(=O)c2cccc(F)c2)c1)c1cncnc1

MAR-TRE-9d18ae8c-10
0.238

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O=C(NC[C@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)Nc1cccnc1

FAR-UNI-736b943a-6
0.236

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O=C1CC(c2cccc(NC(=O)c3cncnc3)c2)CC(=O)N1

MAR-TRE-9d18ae8c-2
0.234

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

MAR-TRE-2fd8122f-60
0.234

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O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)CC(=O)N1

MAR-TRE-9d18ae8c-15
0.233

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O=C(NC1CCCCC1NC(=O)C1CCCCC1)c1ccncc1

GIA-UNK-d2defdc3-1
0.233

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CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.233

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O=C(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.233

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.232

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O=C(Nc1cccc(Cc2nn[nH]n2)c1)c1cncnc1

MAR-TRE-92684b97-55
0.232

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NC(=O)NC(=O)Cc1cccc(NC(=O)Nc2cccnc2)c1

WIL-UNI-5578df48-28
0.232

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C[C@@H]1OCCN[C@@H]1C(=O)NCc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-4b834d9a-71
0.231

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N#Cc1cncc(NC(=O)Cc2cnccn2)c1

BEN-DND-61647d40-21
0.231

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.231

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O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2cccc(Cl)c2)cc1

MAR-TRE-04c86cea-65
0.231

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N#Cc1cncc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-6
0.231

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O=C(NCc1cncs1)Nc1cccc(N2CCOCC2)c1

BAR-COM-4e090d3a-58
0.230

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N#Cc1ccc(Nc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-8
0.230

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Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)c1

MAR-TRE-9d18ae8c-43
0.230

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CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1

MAR-TRE-f6f5f473-75
0.230

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Nc1cncc(NC(=O)Nc2ccccc2)c1

SID-ELM-2583a2cd-5
0.229

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NC[C@H]1CC[C@@H](C(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)O1

MAR-TRE-4b834d9a-67
0.229

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N#Cc1ccc(NCc2cccc(NC(=O)Nc3cccnc3)c2)nc1

MAK-UNK-30aad1f1-6
0.229

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Nc1cncc(NC(=O)N[C@@H]2CC[C@H]3O[C@@H]3C2)c1

FRA-FAC-9ed5a63a-5
0.228

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N#Cc1cncc(NC(=O)Nc2c[nH]c3ncccc23)c1

DAR-DIA-23aa0b97-10
0.228

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N#Cc1cncc(NC(=O)Cn2cnc3ccccc32)c1

BEN-DND-61647d40-3
0.228

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O=C(Nc1cccnc1)Nc1nc(Cl)co1

DAR-DIA-842b4336-8
0.227

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.227

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Nc1cncc(NC(=O)Nc2cccc(Cl)c2)c1

DAR-DIA-23aa0b97-13
0.227

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

KEI-TRE-d5e2018a-32
0.227

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O=C(Nc1cccnc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1

MAR-TRE-3e4e6814-34
0.227

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O=C(CNc1cccc(NC(=O)c2ccccc2)c1)NCc1ccccc1

AAR-UNI-c25c2f1e-9
0.227

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O=C(NCc1cccc(NC(=O)c2ccco2)c1)NC[C@@H]1CC=CCC1

AAR-UNI-c25c2f1e-24
0.226

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Cc1ccncc1CC(=O)N(Cc1cc(F)co1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-15
0.226

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O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-f6f5f473-36
0.225

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CC(=O)Nc1cccc(NC(=O)NCc2ccccc2-n2nccc2C)c1

AAR-UNI-c25c2f1e-53
0.225

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

MAR-TRE-e82e6c98-54
0.225

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CC[C@H](C)C(=O)Nc1cccc(NC(=O)NCc2cccc(NC(N)=O)c2)c1

AAR-UNI-c25c2f1e-18
0.224

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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1

MAR-UCB-195bc32d-35
0.224

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.224

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.223

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O=C(CC1(C#Cc2ccncc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-3
0.222

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CC(=O)Nc1cnccc1-c1cncc(NC(=O)Nc2ccccc2)c1

MAK-UNK-129dcd6f-7
0.222

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.222

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N#Cc1ccncc1NC(=O)c1ccc(NC(=O)Nc2cccnc2)cc1

MAK-UNK-10dfa458-31
0.222

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O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.222

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N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5
0.222

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)Nc1cccnc1

SAD-SAT-135344c3-1
0.221

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C[C@@](N)(C(=O)Nc1cnc2c(c1)C[C@@H](N)CC2)c1ccc(Br)cc1

MAR-TRE-3e4e6814-68
0.221

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Discussion:

Contributor: Ian Craig and Benjamin Merget, BASF SE - Fri, 24 Apr 2020 13:58:15 +0000