Molecule Details

MAR-TRE-799db12b-79 View Submission
COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F
Molecular Properties
SMILES:
COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F
MW: 305.08
Fraction sp3: 0.14
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 101.41
cLogP: 1.18
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAR-TRE-799db12b-96
0.641

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

MAR-TRE-66ac689e-93
0.597

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

MAR-TRE-799db12b-61
0.591

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

MAR-TRE-be9ff7d2-86
0.580

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

MAR-TRE-8190bb11-10
0.565

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

MAR-TRE-92684b97-80
0.552

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

MAR-TRE-a9136c7b-70
0.549

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

MAR-TRE-8190bb11-71
0.545

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

MAR-TRE-8190bb11-59
0.537

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

MAR-TRE-8190bb11-28
0.537

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

MAR-TRE-92684b97-17
0.537

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

MAR-TRE-92684b97-35
0.537

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

MAR-TRE-799db12b-55
0.529

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

MAR-TRE-8190bb11-54
0.522

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CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1

MAR-TRE-799db12b-78
0.520

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

MAR-TRE-c317dd82-41
0.516

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

MAR-TRE-9d18ae8c-28
0.507

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COc1ccc(CC(CNC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-8190bb11-18
0.487

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

MAR-TRE-799db12b-32
0.479

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

MAR-TRE-a9136c7b-49
0.467

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

MAR-TRE-4f781e27-14
0.466

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

MAR-TRE-4f781e27-45
0.459

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

MAR-TRE-be9ff7d2-3
0.458

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

MAR-TRE-66ac689e-71
0.453

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O=C(NC(C(=O)O)c1ccc(F)c(Cl)c1F)c1cncnc1

MAR-TRE-a9136c7b-36
0.452

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

MAR-TRE-92684b97-32
0.450

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

MAR-TRE-9d18ae8c-85
0.444

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

MAR-TRE-a9136c7b-66
0.444

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

MAR-TRE-e82e6c98-30
0.443

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

MAR-TRE-9d18ae8c-60
0.436

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

MAR-TRE-66ac689e-84
0.434

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.434

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COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O

MAR-TRE-66ac689e-87
0.430

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

MAR-TRE-8190bb11-67
0.430

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

MAR-TRE-8190bb11-91
0.429

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

MAR-TRE-be9ff7d2-64
0.429

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

MAR-TRE-799db12b-95
0.429

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Cc1cccc(C(NC(=O)c2cncnc2)C(=O)O)c1C

MAR-TRE-9d18ae8c-64
0.425

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

MAR-TRE-a9136c7b-91
0.421

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COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.421

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

MAR-TRE-66ac689e-18
0.419

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

MAR-TRE-92684b97-77
0.419

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O=C(NC(C(=O)O)c1ccccc1I)c1cncnc1

MAR-TRE-92684b97-27
0.417

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

MAR-TRE-92684b97-50
0.417

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

MAR-TRE-66ac689e-95
0.413

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

MAR-TRE-66ac689e-57
0.411

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

MAR-TRE-66ac689e-79
0.408

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

MAR-TRE-a9136c7b-35
0.407

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

MAR-TRE-4f781e27-56
0.405

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

MAR-TRE-4f781e27-68
0.405

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

MAR-TRE-92684b97-63
0.403

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

MAR-TRE-66ac689e-58
0.403

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

MAR-TRE-4f781e27-70
0.403

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

MAR-TRE-a9136c7b-46
0.400

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

MAR-TRE-799db12b-23
0.400

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O=C(NC(C(=O)Nc1cc[nH]n1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-26
0.400

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

MAR-TRE-799db12b-5
0.397

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

MAR-TRE-799db12b-50
0.397

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

MAR-TRE-a9136c7b-13
0.395

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COC(=O)C(NC(=O)c1cncnc1)c1ccccc1I

MAR-TRE-4f781e27-40
0.395

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

MAR-TRE-4f781e27-86
0.395

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

MAR-TRE-799db12b-47
0.395

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

MAR-TRE-66ac689e-97
0.392

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

MAR-TRE-799db12b-15
0.392

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

MAR-TRE-799db12b-94
0.390

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

MAR-TRE-66ac689e-80
0.390

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

MAR-TRE-799db12b-46
0.390

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

MAR-TRE-799db12b-31
0.388

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

MAR-TRE-9d18ae8c-87
0.387

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COc1ccc2cc(CC(C)NC(=O)c3cncnc3)ccc2c1

MAR-TRE-92684b97-92
0.386

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

MAR-TRE-66ac689e-62
0.384

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

MAR-TRE-e82e6c98-43
0.384

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

MAR-TRE-9d18ae8c-59
0.384

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O=C(NC(C(=O)Nc1cn[nH]c1)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-14
0.383

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O=C(NC(C(=O)O)C1=CCC2CC2C1)c1cncnc1

MAR-TRE-9d18ae8c-88
0.382

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

MAR-TRE-92684b97-1
0.381

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O=C(NC(C(=O)O)c1cccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-8
0.380

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

MAR-TRE-92684b97-56
0.378

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COc1ccccc1C(NC(=O)c1cncnc1)c1ccccn1

MAR-TRE-92684b97-84
0.378

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

MAR-TRE-799db12b-28
0.378

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

MAR-TRE-92684b97-71
0.377

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

MAR-TRE-4f781e27-9
0.376

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COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.375

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

MAR-TRE-c317dd82-24
0.375

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.375

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

MAR-TRE-be9ff7d2-97
0.375

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O=C(NC(C(=O)O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-8190bb11-25
0.375

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COC(=O)CCC(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-80
0.375

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

MAR-TRE-a9136c7b-58
0.373

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

MAR-TRE-799db12b-58
0.373

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COc1ccc(C(CN2CCCC2)NC(=O)c2cncnc2)cc1

MAR-TRE-a9136c7b-69
0.373

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

MAR-TRE-4f781e27-20
0.373

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

MAR-TRE-8190bb11-48
0.373

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

MAR-TRE-4f781e27-39
0.373

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

MAR-TRE-a9136c7b-26
0.372

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

MAR-TRE-9d18ae8c-40
0.372

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COc1ccc(OC)c(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-14
0.370

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

MAR-TRE-e82e6c98-70
0.370

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

MAR-TRE-92684b97-2
0.369

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

MAR-TRE-92684b97-41
0.368

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Discussion:

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