Molecule Details

MAR-TRE-92684b97-16 View Submission
O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1
Molecular Properties
SMILES:
O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cncnc1
MW: 324.08
Fraction sp3: 0.06
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 67.77
cLogP: 3.04
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NC(c1cccc(F)c1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-18
0.725

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Cc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-9d18ae8c-22
0.714

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COc1cccc(C(NC(=O)c2cncnc2)c2ccccn2)c1

MAR-TRE-92684b97-12
0.676

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.672

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O=C(NC(c1ccc(F)cc1)c1ccccn1)c1cncnc1

MAR-TRE-92684b97-15
0.629

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Cc1ccc(C(NC(=O)c2cncnc2)c2ccccn2)cc1

MAR-TRE-9d18ae8c-41
0.611

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O=C(NC(C(=O)O)c1cccc(Cl)c1)c1cncnc1

MAR-TRE-8190bb11-59
0.514

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccn1

MAR-TRE-92684b97-84
0.506

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O=C(O)CCC(NC(=O)c1cncnc1)c1cccc(Cl)c1

MAR-TRE-66ac689e-92
0.481

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O=C(NC(Cc1ccccn1)c1ccccn1)c1cncnc1

MAR-TRE-4f781e27-44
0.456

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COc1cccc(C(NC(=O)c2cncnc2)c2cccc(OC)c2)c1

MAR-TRE-92684b97-77
0.442

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COc1cc(Cl)ccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-92684b97-32
0.435

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N#Cc1cccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)c1

MAR-TRE-9d18ae8c-92
0.435

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O=C(NC(CCc1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-50
0.434

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O=C(NC(c1ccccc1)c1ccc2[nH]cnc2c1)c1cncnc1

MAR-TRE-9d18ae8c-26
0.430

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COc1cccc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-4f781e27-20
0.429

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-56
0.427

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O=C(NC(c1cccnc1)c1ccc(F)c(F)c1)c1cncnc1

MAR-TRE-4f781e27-68
0.427

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Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)n1

MAR-TRE-66ac689e-82
0.415

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COc1cccc(C(NC(=O)c2cncnc2)c2nccn2C)c1

MAR-TRE-799db12b-19
0.409

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CCc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-9d18ae8c-1
0.407

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Cc1cc(C)cc(C(NC(=O)c2cncnc2)c2cccnc2)c1

MAR-TRE-9d18ae8c-37
0.402

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Cc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-9d18ae8c-4
0.400

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)c(F)c1

MAR-TRE-a9136c7b-35
0.395

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O=C(NC(c1ccc(Cl)c(F)c1)c1nnn[nH]1)c1cncnc1

MAR-TRE-799db12b-58
0.395

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

MAR-TRE-66ac689e-68
0.390

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N#CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-43
0.390

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

MAR-TRE-66ac689e-41
0.388

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O=C(NC(C(=O)O)c1ccc(F)c(Cl)c1)c1cncnc1

MAR-TRE-799db12b-61
0.388

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COc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)cc1

MAR-TRE-92684b97-1
0.386

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-85
0.386

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O=C(NC(CCO)c1cc(Cl)cc(Cl)c1)c1cncnc1

MAR-TRE-be9ff7d2-48
0.385

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

MAR-TRE-8190bb11-71
0.385

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.382

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O=C(O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-8190bb11-28
0.380

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O=C(NC(CCO)c1ccc(Cl)cc1)c1cncnc1

MAR-TRE-66ac689e-49
0.380

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O=C(NC(c1ccc(F)cc1)c1ncc[nH]1)c1cncnc1

MAR-TRE-66ac689e-42
0.378

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Cc1ccc(C(NC(=O)c2cncnc2)c2cccc(S(C)(=O)=O)c2)c(C)c1

MAR-TRE-9d18ae8c-3
0.378

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Cn1nccc1C(NC(=O)c1cncnc1)c1cccnc1

MAR-TRE-a9136c7b-93
0.376

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-89
0.376

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

MAR-TRE-a9136c7b-77
0.376

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Cn1ccc(C(NC(=O)c2cncnc2)c2ccc(F)cc2)n1

MAR-TRE-66ac689e-100
0.373

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

MAR-TRE-92684b97-85
0.373

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-4f781e27-70
0.372

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O=C(NC(c1ccncc1)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-58
0.372

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N#CC(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-48
0.370

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.369

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CCOC(=O)C(NC(=O)c1cncnc1)c1cccc(O)c1

MAR-TRE-66ac689e-84
0.369

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O=C(NC(Cc1cc(Cl)cnc1Cl)C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-61
0.369

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COc1ccc(C(NC(=O)c2cncnc2)c2nccn2C)cc1

MAR-TRE-799db12b-28
0.368

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O=C(NC(c1ccncc1)c1cc(F)ccc1F)c1cncnc1

MAR-TRE-c317dd82-24
0.365

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2)no1

MAR-TRE-4f781e27-51
0.365

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O=C(NC(CCO)c1ccc(Cl)c(F)c1)c1cncnc1

MAR-TRE-799db12b-15
0.365

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O=C(NC(Cc1ccccn1)c1ccc(Br)cc1)c1cncnc1

MAR-TRE-9d18ae8c-51
0.364

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Cc1nc(C(NC(=O)c2cncnc2)c2ccc(Cl)c(F)c2)no1

MAR-TRE-a9136c7b-26
0.363

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

MAR-TRE-92684b97-35
0.362

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O=C(NC(C(=O)O)c1cccc(I)c1)c1cncnc1

MAR-TRE-92684b97-17
0.362

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

MAR-TRE-92684b97-86
0.361

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COc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-66ac689e-93
0.361

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COC(=O)C(NC(=O)c1cncnc1)c1cccc(I)c1

MAR-TRE-4f781e27-14
0.361

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Cc1nc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)no1

MAR-TRE-66ac689e-64
0.360

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O=C(NC(Cc1ncc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-6
0.360

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O=C(NC(C(=O)O)c1ccccc1Cl)c1cncnc1

MAR-TRE-8190bb11-91
0.359

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O=C(NC(C(=O)O)c1c(Cl)cccc1Cl)c1cncnc1

MAR-TRE-799db12b-95
0.359

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O=C(NC(C(=O)O)c1ccc(Cl)cc1Cl)c1cncnc1

MAR-TRE-a9136c7b-66
0.358

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CNC(=O)CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-11
0.358

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

MAR-TRE-4f781e27-45
0.357

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O=C(NC(Cc1ccnc(Br)c1)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-81
0.357

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CC(NC(=O)c1cncnc1)c1cccc(-n2cccn2)c1

MAR-TRE-66ac689e-45
0.356

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O=C(NC(C(=O)O)c1cc(O)cc(O)c1)c1cncnc1

MAR-TRE-c317dd82-41
0.355

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O=C(NC(CCO)c1ccc(F)cc1)c1cncnc1

MAR-TRE-66ac689e-62
0.354

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O=C(NC(C(=O)O)c1ccc(Cl)c(F)c1)c1cncnc1

MAR-TRE-799db12b-96
0.354

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O=C(NC(Cc1ccc(Cl)cn1)C(=O)O)c1cncnc1

MAR-TRE-e82e6c98-20
0.354

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.353

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CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-27
0.353

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COC(=O)CC(NC(=O)c1cncnc1)c1ccnc(Cl)c1

MAR-TRE-e82e6c98-46
0.352

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COc1ccc(C(NC(=O)c2cncnc2)c2ccccc2Cl)c(OC)c1

MAR-TRE-4f781e27-9
0.352

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N#CC(NC(=O)c1cncnc1)c1c(Cl)cccc1Cl

MAR-TRE-799db12b-91
0.350

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COc1cccc(C(CC(=O)O)NC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-97
0.349

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O=C(NC(CC(O)c1ccccc1)C(=O)O)c1cncnc1

MAR-TRE-8190bb11-48
0.346

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O=C(NC(CCO)c1ccc(F)cc1F)c1cncnc1

MAR-TRE-a9136c7b-33
0.345

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COCCC(NC(=O)c1cncnc1)c1ccc(Cl)cc1

MAR-TRE-66ac689e-79
0.345

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COC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-c317dd82-94
0.345

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

MAR-TRE-66ac689e-72
0.345

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CCC(C)C(NC(=O)c1cncnc1)c1cccc(C(=O)O)c1

MAR-TRE-9d18ae8c-80
0.345

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O=C(NC(Cc1nnc[nH]1)c1ccccc1)c1cncnc1

MAR-TRE-4f781e27-4
0.345

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

MAR-TRE-92684b97-98
0.344

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O=C(O)CC(NC(=O)c1cncnc1)c1ccncc1

MAR-TRE-e82e6c98-70
0.342

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Cc1cc(C(NC(=O)c2cncnc2)C(=O)O)ccc1Cl

MAR-TRE-92684b97-80
0.341

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O=C(NC(C(=O)O)C(O)Cc1ccccc1)c1cncnc1

MAR-TRE-92684b97-51
0.341

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CC(=O)NC(c1cccc(Cl)c1)c1nnc(C)s1

WIL-LEE-1f71e281-3
0.341

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(Cl)cc1Cl

MAR-TRE-a9136c7b-91
0.341

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Cc1ncccc1NC(=O)C(C)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-6
0.341

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CCOC(=O)CC(NC(=O)c1cncnc1)c1cc(Cl)cc(Cl)c1

MAR-TRE-e82e6c98-13
0.341

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COC(=O)c1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1

MAR-TRE-8190bb11-10
0.341

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O=C(NCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cncnc1

MAR-TRE-a9136c7b-76
0.341

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Cn1ccnc1C(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-52
0.341

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N#CC(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-92684b97-63
0.338

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

MAR-TRE-9d18ae8c-59
0.338

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O=C(NC(C(=O)O)c1ccc(Cl)c(Br)c1)c1cncnc1

MAR-TRE-8190bb11-54
0.337

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 22 Jul 2020 19:50:31 +0000