Molecule Details

O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1
Check Availability on Manifold
Molecular Properties
SMILES:
O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1
MW: 333.11
Fraction sp3: 0.05
HBA: 4
HBD: 2
Rotatable Bonds: 5
TPSA: 92.18
cLogP: 2.77
Covalent Warhead:
Covalent Fragment:

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

MAR-TRE-92684b97-81
0.662

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

MAR-TRE-9d18ae8c-46
0.589

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

MAR-TRE-8190bb11-80
0.560

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

MAR-TRE-8190bb11-8
0.545

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

MAR-TRE-8190bb11-31
0.545

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

MAR-TRE-66ac689e-37
0.514

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

MAR-TRE-66ac689e-73
0.514

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

MAR-TRE-9d18ae8c-53
0.507

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

MAR-TRE-799db12b-44
0.507

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

MAR-TRE-9d18ae8c-18
0.506

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

MAR-TRE-9d18ae8c-11
0.506

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

MAR-TRE-92684b97-6
0.500

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

MAR-TRE-9d18ae8c-30
0.500

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

MAR-TRE-799db12b-14
0.500

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

MAR-TRE-92684b97-82
0.500

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

MAR-TRE-9d18ae8c-52
0.500

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

MAR-TRE-799db12b-16
0.500

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

MAR-TRE-799db12b-27
0.500

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

MAR-TRE-9d18ae8c-7
0.494

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

MAR-TRE-9d18ae8c-43
0.487

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

MAR-TRE-799db12b-69
0.487

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

MAR-TRE-799db12b-33
0.487

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

MAR-TRE-799db12b-2
0.487

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

MAR-TRE-799db12b-3
0.487

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

MAR-TRE-799db12b-24
0.487

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

MAR-TRE-9d18ae8c-54
0.487

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

MAR-TRE-9d18ae8c-34
0.481

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

MAR-TRE-9d18ae8c-36
0.481

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

MAR-TRE-4f781e27-2
0.481

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

MAR-TRE-9d18ae8c-16
0.470

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

MAR-TRE-799db12b-51
0.469

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O=C(NCc1cccc(Cn2ccnc2)c1)c1cncnc1

MAR-TRE-8190bb11-34
0.468

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

MAR-TRE-799db12b-97
0.463

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

MAR-TRE-66ac689e-54
0.463

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

MAR-TRE-66ac689e-33
0.463

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

MAR-TRE-9d18ae8c-65
0.458

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

MAR-TRE-9d18ae8c-10
0.458

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

MAR-TRE-9d18ae8c-49
0.458

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

MAR-TRE-66ac689e-1
0.457

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

MAR-TRE-799db12b-76
0.452

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

MAR-TRE-a9136c7b-11
0.448

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

MAR-TRE-92684b97-78
0.443

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

MAR-TRE-799db12b-4
0.442

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

MAR-TRE-92684b97-11
0.434

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

MAR-TRE-8190bb11-42
0.432

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

MAR-TRE-8190bb11-85
0.431

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

MAR-TRE-4f781e27-92
0.430

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

MAR-TRE-799db12b-18
0.430

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

MAR-TRE-be9ff7d2-17
0.429

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

MAR-TRE-66ac689e-12
0.429

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

MAR-TRE-799db12b-9
0.427

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

MAR-TRE-9d18ae8c-89
0.427

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

MAR-TRE-66ac689e-26
0.423

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

MAR-TRE-8190bb11-24
0.411

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.410

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

MAR-TRE-e82e6c98-25
0.409

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

MAR-TRE-8190bb11-86
0.407

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O=C(NCc1nc(-c2cccc(O)c2)no1)c1cncnc1

MAR-TRE-8190bb11-83
0.405

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O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.402

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O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.402

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

MAR-TRE-8190bb11-13
0.400

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

MAR-TRE-66ac689e-20
0.395

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

MAR-TRE-66ac689e-21
0.390

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

MAR-TRE-799db12b-35
0.390

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

MAR-TRE-4f781e27-99
0.390

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O=C(NCc1ccc(S(=O)(=O)CCO)cc1)c1cncnc1

MAR-TRE-8190bb11-50
0.385

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.382

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Cc1c(CNC(=O)c2cncnc2)oc2ccc(C(=O)O)cc12

MAR-TRE-92684b97-64
0.381

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

MAR-TRE-a9136c7b-31
0.378

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COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1

MAR-TRE-4f781e27-83
0.376

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O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.376

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

MAR-TRE-be9ff7d2-67
0.375

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O=C(NCc1cc(=O)[nH]c2ccccc12)c1cncnc1

MAR-TRE-92684b97-53
0.373

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

MAR-TRE-799db12b-52
0.369

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Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.368

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O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.366

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CNCc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-55
0.361

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O=C(NCC(Cc1cccc(O)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-47
0.361

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

MAR-TRE-799db12b-72
0.360

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COc1cccc(-c2cc(CNC(=O)c3cncnc3)no2)c1

MAR-TRE-66ac689e-69
0.360

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Cc1sc(C)c(C(=O)O)c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-74
0.359

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O=C(NCC(Cc1cccc(F)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-91
0.357

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.355

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O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.354

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COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.354

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O=C(NCc1c(O)ccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-74
0.354

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.353

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-34
0.353

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O=C(NCC1=CS(=O)(=O)c2ccccc21)c1cncnc1

MAR-TRE-92684b97-44
0.349

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Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1

MAR-TRE-a9136c7b-100
0.349

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O=C(NCc1ccc(N2CCCCC2CCO)nc1)c1cncnc1

MAR-TRE-8190bb11-99
0.348

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O=C(O)Cc1cccc(C(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-66
0.346

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

MAR-TRE-e82e6c98-54
0.346

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

MAR-TRE-c317dd82-55
0.346

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(F)c1

MAR-TRE-8190bb11-36
0.346

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(Br)c1

MAR-TRE-4f781e27-74
0.346

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O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.345

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O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.345

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

MAR-TRE-a9136c7b-4
0.344

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O=C(NCc1cc(Cl)cc(Cl)c1O)c1cncnc1

MAR-TRE-e82e6c98-57
0.342

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Discussion: