Molecule Details

MAR-TRE-a9136c7b-77 View Submission
Cn1cc(C(NC(=O)c2cncnc2)c2cccnc2)cn1
Molecular Properties
SMILES:
Cn1cc(C(NC(=O)c2cncnc2)c2cccnc2)cn1
MW: 294.12
Fraction sp3: 0.13
HBA: 6
HBD: 1
Rotatable Bonds: 4
TPSA: 85.59
cLogP: 1.12
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAR-TRE-9d18ae8c-37
0.623

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Cn1nccc1C(NC(=O)c1cncnc1)c1cccnc1

MAR-TRE-a9136c7b-93
0.606

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

MAR-TRE-4f781e27-68
0.583

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

MAR-TRE-4f781e27-20
0.581

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Cn1cc(C(NC(=O)c2cncnc2)c2ncon2)cn1

MAR-TRE-e82e6c98-31
0.562

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Cc1nc(C(NC(=O)c2cncnc2)c2cnn(C)c2)no1

MAR-TRE-c317dd82-97
0.547

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.493

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

MAR-TRE-92684b97-77
0.459

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.457

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CC1CCCN(C(=O)C(NC(=O)c2cncnc2)c2cnn(C)c2)C1

MAR-TRE-66ac689e-60
0.446

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

MAR-TRE-66ac689e-58
0.425

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

MAR-TRE-66ac689e-100
0.423

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

MAR-TRE-66ac689e-85
0.418

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

MAR-TRE-66ac689e-82
0.412

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

MAR-TRE-66ac689e-56
0.407

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

MAR-TRE-8190bb11-89
0.407

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

MAR-TRE-799db12b-19
0.407

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CC(CCc1cccnc1)NC(=O)c1cncnc1

MAR-TRE-4f781e27-29
0.403

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

MAR-TRE-9d18ae8c-4
0.398

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

MAR-TRE-799db12b-28
0.398

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.397

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

MAR-TRE-4f781e27-51
0.395

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

MAR-TRE-a9136c7b-35
0.393

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

MAR-TRE-9d18ae8c-1
0.388

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Cn1nccc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-e82e6c98-30
0.387

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

MAR-TRE-66ac689e-45
0.386

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

MAR-TRE-92684b97-1
0.384

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.383

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CC(NC(=O)c1cncnc1)c1nc(-c2cccnc2)cs1

MAR-TRE-a9136c7b-82
0.381

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

MAR-TRE-9d18ae8c-26
0.379

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

MAR-TRE-9d18ae8c-41
0.378

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

MAR-TRE-9d18ae8c-22
0.376

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

MAR-TRE-92684b97-16
0.376

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

MAR-TRE-66ac689e-93
0.375

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

MAR-TRE-4f781e27-14
0.375

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

MAR-TRE-92684b97-12
0.375

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

MAR-TRE-4f781e27-45
0.370

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

MAR-TRE-92684b97-15
0.370

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

MAR-TRE-9d18ae8c-92
0.368

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

MAR-TRE-92684b97-18
0.365

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Cc1c(CC(NC(=O)c2cncnc2)C(=O)O)cnn1C

MAR-TRE-e82e6c98-100
0.362

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

MAR-TRE-66ac689e-94
0.361

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Cn1nccc1C(NC(=O)c1cncnc1)C(=O)OC(C)(C)C

MAR-TRE-be9ff7d2-97
0.361

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-47
0.360

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.360

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Cc1nc(C(NC(=O)c2cncnc2)c2ccccc2F)no1

MAR-TRE-66ac689e-36
0.360

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

MAR-TRE-66ac689e-42
0.358

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

MAR-TRE-66ac689e-72
0.358

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

MAR-TRE-92684b97-86
0.358

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COc1ccc(C(NC(=O)c2cncnc2)c2ccco2)cc1

MAR-TRE-799db12b-31
0.357

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

MAR-TRE-66ac689e-64
0.357

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

MAR-TRE-8190bb11-11
0.354

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

MAR-TRE-66ac689e-68
0.354

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.354

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

MAR-TRE-92684b97-85
0.354

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

MAR-TRE-92684b97-32
0.352

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

MAR-TRE-a9136c7b-52
0.352

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COc1ccc(C(C)NC(=O)c2cncnc2)cc1Cn1cccn1

MAR-TRE-a9136c7b-13
0.352

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

MAR-TRE-66ac689e-62
0.351

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

MAR-TRE-9d18ae8c-59
0.351

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

MAR-TRE-66ac689e-41
0.350

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

MAR-TRE-66ac689e-84
0.349

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

MAR-TRE-799db12b-73
0.349

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccn1

MAR-TRE-92684b97-84
0.349

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CC(NC(=O)c1cncnc1)c1cccc(N2CCNC2=O)c1

MAR-TRE-799db12b-36
0.348

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

MAR-TRE-799db12b-91
0.346

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

MAR-TRE-8190bb11-71
0.346

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

MAR-TRE-92684b97-56
0.346

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CC(C)CC(NC(=O)c1cncnc1)c1nnn[nH]1

MAR-TRE-92684b97-87
0.346

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-95
0.346

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1Br

MAR-TRE-4f781e27-86
0.346

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

MAR-TRE-66ac689e-97
0.345

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

MAR-TRE-c317dd82-24
0.345

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

MAR-TRE-799db12b-58
0.345

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

MAR-TRE-9d18ae8c-3
0.344

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

MAR-TRE-a9136c7b-26
0.344

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Cc1nc(C(NC(=O)c2cncnc2)c2ccc3c(c2)OCCO3)no1

MAR-TRE-a9136c7b-21
0.344

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

MAR-TRE-66ac689e-57
0.342

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

MAR-TRE-8190bb11-28
0.342

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

MAR-TRE-92684b97-35
0.342

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

MAR-TRE-8190bb11-48
0.342

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

MAR-TRE-8190bb11-59
0.342

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

MAR-TRE-92684b97-17
0.342

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

MAR-TRE-799db12b-55
0.341

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CC(NC(=O)c1cncnc1)c1nc(C2CCCC2)no1

MAR-TRE-92684b97-100
0.341

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CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-9c797165-57
0.341

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Cn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-be9ff7d2-77
0.341

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

MAR-TRE-e82e6c98-70
0.338

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

MAR-TRE-8190bb11-91
0.338

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(C(C)(C)C)cc1

MAR-TRE-9d18ae8c-85
0.338

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CS(=O)(=O)c1ccc(C(CO)NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-47
0.338

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CCc1ccc(C(C#N)NC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-87
0.338

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

MAR-TRE-9d18ae8c-21
0.338

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

MAR-TRE-8190bb11-10
0.337

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

MAR-TRE-be9ff7d2-6
0.337

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

MAR-TRE-e82e6c98-12
0.337

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

MAR-TRE-4f781e27-71
0.337

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CC(NC(=O)c1cncnc1)C(O)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-62
0.337

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O=C(NC(C(=O)N1CCOCC1)c1ccccc1)c1cncnc1

MAR-TRE-66ac689e-61
0.337

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COC(=O)C(NC(=O)c1cncnc1)c1ccc2ccccc2c1

MAR-TRE-9d18ae8c-60
0.337

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 16 Jul 2020 22:12:45 +0000