Molecule Details

MAR-TRE-799db12b-69 View Submission
O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1
Molecular Properties
SMILES:
O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1
MW: 296.13
Fraction sp3: 0.25
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 75.19
cLogP: 1.53
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.881

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O=C(NCc1cccc(N2CCOC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-54
0.667

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CC(NC(=O)c1cncnc1)c1cccc(N2CCCC2=O)c1

MAR-TRE-799db12b-49
0.518

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CC(=O)Cc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-20
0.507

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O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cncnc1

MAR-TRE-799db12b-14
0.488

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O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-6
0.487

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O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.487

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CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.475

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

MAR-TRE-799db12b-16
0.469

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O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-4
0.466

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CS(=O)(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-73
0.463

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CCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-37
0.463

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O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.459

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

MAR-TRE-9d18ae8c-54
0.458

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

MAR-TRE-9d18ae8c-46
0.458

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O=C(NCc1cccc(Cn2ccnc2)c1)c1cncnc1

MAR-TRE-8190bb11-34
0.458

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

MAR-TRE-92684b97-81
0.457

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CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.457

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O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-34
0.453

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

MAR-TRE-9d18ae8c-30
0.452

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O=C(NCc1cccc(NS(=O)(=O)C2CC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-36
0.452

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)n[nH]1

MAR-TRE-8190bb11-80
0.452

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O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1cncnc1

MAR-TRE-66ac689e-33
0.452

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

MAR-TRE-799db12b-27
0.451

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COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-82
0.451

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O=C1CN(S(=O)(=O)c2cccc(CNC(=O)c3cncnc3)c2)CCN1

MAR-TRE-799db12b-9
0.451

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CC1(c2cccc(CNC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-1
0.447

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.446

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.443

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O=C(Cn1cccn1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-76
0.443

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

MAR-TRE-9d18ae8c-43
0.442

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O=C(Nc1cccc(CNC(=O)c2cncnc2)c1)NC1CC1

MAR-TRE-799db12b-51
0.442

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Cn1ccnc1-c1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-8
0.442

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

MAR-TRE-9d18ae8c-18
0.440

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

MAR-TRE-799db12b-2
0.440

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

MAR-TRE-799db12b-3
0.440

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CN(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-24
0.440

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COCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-33
0.440

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O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-a9136c7b-11
0.440

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O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1

MAR-TRE-4f781e27-92
0.439

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O=C(NCc1cccc(C(=O)NCC2CCCO2)c1)c1cncnc1

MAR-TRE-799db12b-18
0.438

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

MAR-TRE-799db12b-97
0.437

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

MAR-TRE-9d18ae8c-52
0.435

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

MAR-TRE-4f781e27-2
0.435

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O=C(NCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-49
0.432

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

MAR-TRE-9d18ae8c-7
0.430

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

MAR-TRE-9d18ae8c-11
0.425

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Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.425

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Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.425

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O=C(NCc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-20
0.422

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CC(C)(O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-85
0.421

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

MAR-TRE-92684b97-6
0.420

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1Cl

MAR-TRE-66ac689e-12
0.420

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O=C(Nc1cccc(N2CCCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-57
0.419

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O=C(NCc1ccc2c(c1)CNC2=O)c1cncnc1

MAR-TRE-8190bb11-86
0.417

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

MAR-TRE-9d18ae8c-10
0.416

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.415

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CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-6435e6c2-4
0.413

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O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.412

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

LON-WEI-8f408cad-1
0.405

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-10
0.405

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O=C(CCl)Nc1cccc(N2CCCC2=O)c1

AAR-POS-0daf6b7e-11
0.405

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CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1

MAR-TRE-be9ff7d2-17
0.402

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O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2)CCN1

MAR-TRE-799db12b-72
0.402

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O=C(NCc1ccnc(N2CCCC(O)C2)c1)c1cncnc1

MAR-TRE-e82e6c98-25
0.402

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O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2F)CCN1

MAR-TRE-a9136c7b-31
0.402

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O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.395

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CCNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-17
0.395

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O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.395

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O=C(NCCl)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-18
0.390

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-15
0.390

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NC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-8
0.390

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CCC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-9
0.388

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C=CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-3
0.388

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.386

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-24
0.385

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CC(C)(CNC(=O)CNc1cccc(N2CCCC2=O)c1)c1ccncc1

AAR-UNI-c25c2f1e-61
0.383

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O=C(O)CCCc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-89
0.383

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CC(=O)C(CCl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-6
0.383

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CNS(=O)(=O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-4f781e27-99
0.383

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O=C1CCC(N2Cc3ccc(CNC(=O)c4cncnc4)cc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-4
0.381

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CNC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-16
0.375

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CCS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-13
0.375

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O=C1CCC(N2Cc3cc(CNC(=O)c4cncnc4)ccc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-14
0.374

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O=C(CCl)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-1e8f9e3c-3
0.374

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O=C(CCl)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1

MAK-UNK-1e8f9e3c-5
0.374

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CC(C)(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-c317dd82-55
0.373

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CC(=O)Oc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-1
0.372

View
O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.371

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N#CC(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-10dfa458-22
0.370

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.370

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O=C(NCc1c(O)cc(O)cc1O)c1cncnc1

MAR-TRE-be9ff7d2-67
0.368

View
O=C(NCc1nn2c(c1C(=O)O)CCC2)c1cncnc1

MAR-TRE-e82e6c98-93
0.368

View
CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-2
0.367

View
CC(=O)N(C)c1cccc(N2CCCC2=O)c1

MAK-UNK-7a704a63-11
0.367

View
CC(=O)N(Cl)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-4
0.367

View
CC(=O)Sc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-3
0.367

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CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O

MAR-TRE-799db12b-35
0.366

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O=C(Nc1ccc(CN2C(=O)CCCC2=O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-58
0.365

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CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.365

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Fri, 17 Jul 2020 13:41:12 +0000