Molecule Details

MAR-TRE-66ac689e-58 View Submission
O=C(NC(c1ccncc1)c1ccc(F)cc1)c1cncnc1
Molecular Properties
SMILES:
O=C(NC(c1ccncc1)c1ccc(F)cc1)c1cncnc1
MW: 308.11
Fraction sp3: 0.06
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 67.77
cLogP: 2.53
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAR-TRE-66ac689e-42
0.587

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

MAR-TRE-c317dd82-24
0.585

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

MAR-TRE-92684b97-15
0.578

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

MAR-TRE-66ac689e-85
0.569

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

MAR-TRE-66ac689e-100
0.554

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

MAR-TRE-66ac689e-94
0.537

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

MAR-TRE-66ac689e-62
0.516

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

MAR-TRE-e82e6c98-70
0.500

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

MAR-TRE-66ac689e-95
0.478

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

MAR-TRE-4f781e27-68
0.465

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

MAR-TRE-9d18ae8c-4
0.452

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O=C(NC(CCc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-41
0.448

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

MAR-TRE-92684b97-77
0.441

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

MAR-TRE-9d18ae8c-1
0.440

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.438

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.437

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

MAR-TRE-9d18ae8c-37
0.437

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O=C(NC(c1ccccc1)c1ccccn1)c1cncnc1

MAR-TRE-9d18ae8c-67
0.435

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

MAR-TRE-9d18ae8c-92
0.434

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

MAR-TRE-92684b97-1
0.434

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O=C(NC(CCc1ccncc1)C(=O)O)c1cncnc1

MAR-TRE-4f781e27-39
0.433

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

MAR-TRE-9d18ae8c-41
0.431

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

MAR-TRE-799db12b-58
0.427

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

MAR-TRE-a9136c7b-77
0.425

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

MAR-TRE-8190bb11-89
0.425

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

MAR-TRE-66ac689e-56
0.425

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

MAR-TRE-4f781e27-70
0.424

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

MAR-TRE-92684b97-63
0.424

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

MAR-TRE-799db12b-96
0.420

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

MAR-TRE-799db12b-61
0.420

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

MAR-TRE-92684b97-18
0.413

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COc1ccc(C(NC(=O)c2cncnc2)c2ccc(OC)cc2OC)cc1

MAR-TRE-8190bb11-67
0.413

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

MAR-TRE-799db12b-28
0.413

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

MAR-TRE-799db12b-15
0.411

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

MAR-TRE-66ac689e-82
0.411

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

MAR-TRE-9d18ae8c-26
0.410

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

MAR-TRE-799db12b-55
0.408

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

MAR-TRE-a9136c7b-35
0.408

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

MAR-TRE-4f781e27-20
0.408

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

MAR-TRE-9d18ae8c-87
0.406

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

MAR-TRE-66ac689e-64
0.405

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

MAR-TRE-799db12b-31
0.405

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

MAR-TRE-a9136c7b-26
0.405

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

MAR-TRE-9d18ae8c-59
0.403

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

MAR-TRE-66ac689e-68
0.403

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COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-799db12b-79
0.403

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

MAR-TRE-a9136c7b-52
0.397

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COc1ccc(F)cc1C(NC(=O)c1cncnc1)C(=O)O

MAR-TRE-be9ff7d2-86
0.397

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

MAR-TRE-799db12b-91
0.397

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccn1

MAR-TRE-92684b97-84
0.395

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

MAR-TRE-4f781e27-51
0.392

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

MAR-TRE-66ac689e-49
0.391

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

MAR-TRE-4f781e27-73
0.391

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

MAR-TRE-9d18ae8c-22
0.390

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

MAR-TRE-a9136c7b-33
0.389

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

MAR-TRE-799db12b-95
0.388

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Cn1nccc1C(NC(=O)c1cncnc1)c1cccnc1

MAR-TRE-a9136c7b-93
0.387

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

MAR-TRE-9d18ae8c-85
0.386

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

MAR-TRE-92684b97-80
0.386

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

MAR-TRE-9d18ae8c-21
0.386

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

MAR-TRE-92684b97-85
0.384

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COc1ccc(C(C)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-32
0.384

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

MAR-TRE-e82e6c98-30
0.382

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

MAR-TRE-e82e6c98-43
0.382

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CC(NC(=O)c1cncnc1)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-8190bb11-5
0.382

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O=C(NC(Cn1cnc2ccccc21)c1ccc(F)cc1)c1cncnc1

MAR-TRE-92684b97-49
0.381

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

MAR-TRE-8190bb11-54
0.380

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O=C(NCC(Cc1ccc(F)cc1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-75
0.380

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

MAR-TRE-92684b97-32
0.380

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

MAR-TRE-a9136c7b-55
0.378

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O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.377

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

MAR-TRE-92684b97-56
0.377

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

MAR-TRE-799db12b-47
0.375

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Cl)c1

MAR-TRE-a9136c7b-70
0.373

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COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-49
0.373

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

MAR-TRE-92684b97-16
0.372

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

MAR-TRE-8190bb11-28
0.371

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

MAR-TRE-8190bb11-48
0.371

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

MAR-TRE-66ac689e-57
0.371

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

MAR-TRE-66ac689e-86
0.371

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

MAR-TRE-9d18ae8c-40
0.370

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

MAR-TRE-8190bb11-6
0.368

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

MAR-TRE-8190bb11-91
0.368

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

MAR-TRE-8190bb11-47
0.366

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1F

MAR-TRE-a9136c7b-46
0.364

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

MAR-TRE-c317dd82-41
0.364

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COc1ccccc1C(NC(=O)c1cncnc1)c1noc(C)n1

MAR-TRE-799db12b-85
0.362

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

MAR-TRE-66ac689e-18
0.361

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

MAR-TRE-e82e6c98-20
0.361

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COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC

MAR-TRE-be9ff7d2-3
0.361

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

MAR-TRE-a9136c7b-48
0.361

View
O=C(NC(C(=O)O)c1cccc(Cl)c1Cl)c1cncnc1

MAR-TRE-799db12b-23
0.361

View
CC(NC(=O)c1cncnc1)c1ccc(S(=O)(=O)N(C)C)cc1

MAR-TRE-66ac689e-3
0.361

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CC(CO)C(NC(=O)c1cncnc1)c1ccc(Br)cc1

MAR-TRE-8190bb11-72
0.361

View
COc1ccc(C(CCC(=O)O)NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-50
0.360

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

MAR-TRE-4f781e27-9
0.358

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

MAR-TRE-e82e6c98-54
0.357

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

MAR-TRE-be9ff7d2-48
0.357

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

MAR-TRE-8190bb11-71
0.357

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

MAR-TRE-92684b97-71
0.356

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Fri, 17 Jul 2020 14:01:09 +0000