Molecule Details

MAR-TRE-a9136c7b-96 View Submission
Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1
Molecular Properties
SMILES:
Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1
MW: 298.14
Fraction sp3: 0.38
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 77.0
cLogP: 1.83
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(NC1CCCOC1c1cncc(F)c1)c1cncnc1

MAR-TRE-e82e6c98-53
0.600

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COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-92
0.590

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COc1cncc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-86
0.577

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CP(C)(=O)C1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-57
0.419

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O=C(O)CC1COCCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-69
0.400

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.400

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CCN1C(=O)CC(NC(=O)c2cncnc2)C1c1cccnc1

MAR-TRE-a9136c7b-86
0.382

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CN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-39
0.378

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.372

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O=C(NC1CCCCC1NS(=O)(=O)C1CC1)c1cncnc1

MAR-TRE-9d18ae8c-93
0.370

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

MAR-TRE-a9136c7b-47
0.364

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CCN(C)C(=O)CC1CCCCC1NC(=O)c1cncnc1

MAR-TRE-92684b97-62
0.360

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O=C(NC1COCC1C(=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-41
0.357

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.349

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CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1

MAR-TRE-be9ff7d2-42
0.349

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CN1CC(NC(=O)c2cncnc2)C(c2cn(C)cn2)C1

MAR-TRE-e82e6c98-28
0.349

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.348

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(Cl)c(Cl)c1

MAR-TRE-a9136c7b-95
0.344

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O=C(NC1COCC1n1ccnn1)c1cncnc1

MAR-TRE-be9ff7d2-22
0.341

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.341

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CNc1nccc(N2CC(NC(=O)c3cncnc3)C(OC)C2)n1

MAR-TRE-c317dd82-65
0.340

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COC(=O)C(CC1CCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-34
0.337

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(F)c(F)c1

MAR-TRE-a9136c7b-2
0.337

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

MAR-TRE-799db12b-4
0.337

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O=C(NC1CC(Cn2ccnc2)CC1O)c1cncnc1

MAR-TRE-be9ff7d2-30
0.330

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O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.329

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CS(=O)(=O)NC1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-88
0.329

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CN1C(=O)CC(NC(=O)c2cncnc2)C1c1ccc(Cl)c(F)c1

MAR-TRE-a9136c7b-63
0.326

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O=C(NC1COCC1c1nc(C2CC2)no1)c1cncnc1

MAR-TRE-799db12b-71
0.326

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O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.326

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2)c1

MAR-TRE-c317dd82-44
0.326

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O=C(O)c1ccnc(N2CCC(NC(=O)c3cncnc3)CC2)c1

MAR-TRE-c317dd82-80
0.326

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.326

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.322

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CC(C)(C)OC(=O)C1CC(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-4f781e27-79
0.322

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Cc1cc(COC2CCC(NC(=O)c3cncnc3)CC2)on1

MAR-TRE-e82e6c98-78
0.322

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O=C(NC1COCC1c1nnc[nH]1)c1cncnc1

MAR-TRE-c317dd82-77
0.322

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O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1

MAR-TRE-e82e6c98-44
0.322

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O=C1CC(c2ccc(NC(=O)c3cncnc3)cc2)NC(=O)N1

MAR-TRE-66ac689e-2
0.322

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COC(=O)C1CC(NC(=O)c2cncnc2)CS1(=O)=O

MAR-TRE-c317dd82-46
0.321

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CCn1cc(OC2COCC2NC(=O)c2cncnc2)cn1

MAR-TRE-be9ff7d2-52
0.316

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Cc1noc(C)c1S(=O)(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-8
0.315

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O=C(NC(=O)C1CCOC1C1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-9
0.314

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

MAR-TRE-799db12b-18
0.312

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COc1cccc(CC(NC(=O)c2cncnc2)C2CC2)c1

MAR-TRE-9d18ae8c-86
0.312

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COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-90
0.311

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O=C(NCc1nnc(C2CCOC2)[nH]1)c1cncnc1

MAR-TRE-be9ff7d2-81
0.311

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O=C(NC1CCCC1Oc1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-92684b97-70
0.311

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O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-8190bb11-65
0.310

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O=C1NC(=O)C2(CCC(NC(=O)c3cncnc3)CC2)N1

MAR-TRE-c317dd82-8
0.310

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O=C(O)c1ccc2c(c1)CC(NC(=O)c1cncnc1)C2

MAR-TRE-9d18ae8c-78
0.310

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COc1cc(OC)c2c(c1)OCCC2NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-62
0.309

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2=O)c1

MAR-TRE-c317dd82-14
0.308

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CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-64
0.308

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CCOC(=O)C1(C)COCC1NC(=O)c1cncnc1

MAR-TRE-c317dd82-34
0.307

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COCC1CCOC1c1nc(CNC(=O)c2cncnc2)n[nH]1

MAR-TRE-c317dd82-32
0.306

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CC(C)(NC(=O)c1cncnc1)C(=O)NC1CCC(O)CC1

MAR-TRE-c317dd82-82
0.306

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CN(C)CC1CCOC1c1nc(CNC(=O)c2cncnc2)n[nH]1

MAR-TRE-c317dd82-49
0.303

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.302

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COC1COCC1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-72
0.302

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCCOC2)o1

MAR-TRE-799db12b-62
0.301

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

MAR-TRE-9d18ae8c-80
0.300

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O=C(NC1CCc2cc(C(=O)O)c(C(=O)O)cc21)c1cncnc1

MAR-TRE-92684b97-7
0.299

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CN1CCOC(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)C1

MAR-TRE-799db12b-8
0.298

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O=C(NC1CCN(c2ccc(Cl)cc2F)C1=O)c1cncnc1

MAR-TRE-e82e6c98-33
0.298

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O=C(NC1CCOC2(CCS(=O)(=O)CC2)C1)c1cncnc1

MAR-TRE-e82e6c98-99
0.297

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O=C(NS(=O)(=O)C1CCOc2ccccc21)c1cncnc1

MAR-TRE-92684b97-45
0.297

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CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.297

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O=C(NC(=O)C1CCC(C(=O)O)O1)c1cncnc1

MAR-TRE-be9ff7d2-74
0.296

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

MAR-TRE-be9ff7d2-6
0.295

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O=C(O)c1cc(C(=O)O)c2c(c1)C(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-20
0.295

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Cc1ccc([C@H]2OCCC[C@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-f6f5f473-9
0.295

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

MAR-TRE-799db12b-28
0.293

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

MAR-TRE-92684b97-64
0.293

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CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1nccn1C

MAR-TRE-be9ff7d2-100
0.293

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COC(=O)C(CNC(=O)c1cncnc1)C1CCOC1

MAR-TRE-e82e6c98-56
0.292

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O=C(NC(c1cccnc1)C1CCCCC1)c1cncnc1

MAR-TRE-9d18ae8c-57
0.292

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

MAR-TRE-8190bb11-58
0.292

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

MAR-TRE-66ac689e-85
0.292

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

MAR-TRE-799db12b-19
0.292

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CC1COCCN1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-73
0.291

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COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-71
0.291

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.290

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COc1cc2c(cc1F)CCC2NC(=O)c1cncnc1

MAR-TRE-4f781e27-18
0.290

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COc1cccc(C2(CNC(=O)c3cncnc3)CCCC2)c1

MAR-TRE-9d18ae8c-13
0.290

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CN(C)CCOc1ncccc1CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-80
0.290

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CC1(NC(=O)c2cncnc2)CCOc2ccccc21

MAR-TRE-66ac689e-55
0.289

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O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.287

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Cc1nc(C2(NC(=O)c3cncnc3)CCCCC2)no1

MAR-TRE-92684b97-95
0.287

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CCOC(=O)C1(NC(=O)c2cncnc2)Cc2ccccc2C1

MAR-TRE-92684b97-76
0.287

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CNC(=O)c1cnc2n1CCC(NC(=O)c1cncnc1)CC2

MAR-TRE-c317dd82-89
0.287

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.286

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

MAR-TRE-66ac689e-56
0.286

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

MAR-TRE-8190bb11-89
0.286

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O=C(NC(=O)C1CCNc2ccccc21)c1cncnc1

MAR-TRE-92684b97-61
0.286

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

MAR-TRE-92684b97-100
0.286

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCOCC2)o1

MAR-TRE-be9ff7d2-35
0.286

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O=C(NC(=O)C1CNc2ccccc2O1)c1cncnc1

MAR-TRE-66ac689e-96
0.286

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Cc1n[nH]c(CN2CCC(NC(=O)c3cncnc3)C2=O)n1

MAR-TRE-be9ff7d2-53
0.284

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

MAR-TRE-8190bb11-8
0.284

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Discussion:

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