Molecule Details

MAR-TRE-8190bb11-65 View Submission
O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1
Molecular Properties
SMILES:
O=C1NC(=O)C(c2ccc(NC(=O)c3cncnc3)cc2)N1
MW: 297.09
Fraction sp3: 0.07
HBA: 5
HBD: 3
Rotatable Bonds: 3
TPSA: 113.08
cLogP: 0.61
Covalent Warhead: ✗
Covalent Fragment: ✗

hydantoin

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

MAR-TRE-66ac689e-2
0.591

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

MAR-TRE-9d18ae8c-15
0.562

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O=C1NC(=O)C(Cc2ccc(NC(=O)c3cncnc3)cc2)N1

MAR-TRE-4f781e27-31
0.561

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O=C1CC(Cc2ccc(NC(=O)c3cncnc3)cc2)C(=O)N1

MAR-TRE-9d18ae8c-29
0.479

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O=C(Nc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-51
0.425

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O=C(Nc1ccc(CN2C(=O)CCCC2=O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-58
0.425

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

MAR-TRE-4f781e27-12
0.414

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COCCOCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-88
0.408

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O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1cncnc1

MAR-TRE-8190bb11-7
0.408

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O=C1CC(c2cccc(NC(=O)c3cncnc3)c2)CC(=O)N1

MAR-TRE-9d18ae8c-2
0.400

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CN(C)C(=O)NCCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-69
0.392

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COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cncnc3)cc2)c(OC)c1

MAR-TRE-a9136c7b-9
0.390

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O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cncnc1

MAR-TRE-799db12b-93
0.375

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O=C1NC(=O)C(CCCNC(=O)c2cncnc2)N1

MAR-TRE-be9ff7d2-41
0.370

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.367

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O=C(Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1)c1cncnc1

MAR-TRE-799db12b-17
0.365

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O=C1NC(=O)C(CCS(=O)(=O)NC(=O)c2cncnc2)N1

MAR-TRE-c317dd82-87
0.360

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CC1(c2cccc(NC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-8
0.359

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O=C(Nc1ccc(Cc2nnc3ncccn23)cc1)c1cncnc1

MAR-TRE-4f781e27-1
0.357

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O=C(O)CC1SC(NC(=O)c2cncnc2)=NC1=O

MAR-TRE-be9ff7d2-20
0.356

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COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-25
0.354

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O=C(Nc1cccc(N2C(=O)CCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-42
0.350

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

MAR-TRE-a9136c7b-89
0.350

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

MAR-TRE-a9136c7b-64
0.346

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COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-26
0.345

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O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-39
0.343

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O=C(Nc1cccc(N2CCCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-57
0.341

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

MAR-TRE-e82e6c98-99
0.333

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

MAR-TRE-92684b97-45
0.333

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

MAR-TRE-c317dd82-8
0.333

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O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-31
0.333

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O=C(CCN1CCOCC1)Nc1cc(NC(=O)c2cncnc2)ccc1F

MAR-TRE-c317dd82-23
0.330

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O=C(Nc1cnn(CCN2CCNC2=O)c1)c1cncnc1

MAR-TRE-be9ff7d2-46
0.329

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O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-799db12b-34
0.325

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Cc1nc2cc(NC(=O)c3cncnc3)ccc2n1C(CO)CO

MAR-TRE-c317dd82-16
0.325

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O=C(Nc1cncc(-c2cnc3[nH]ccc3c2)c1)c1cncnc1

MAR-TRE-66ac689e-46
0.325

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

MAR-TRE-be9ff7d2-69
0.325

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O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1

MAR-TRE-92684b97-52
0.324

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O=C(NS(=O)(=O)c1ccc(NC(=O)C2CCNCC2)cc1)c1cncnc1

MAR-TRE-a9136c7b-99
0.321

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CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-66ac689e-30
0.321

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O=C(O)c1ccc(F)c(CNC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-42
0.320

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CNC(=O)Cn1cc(NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-80
0.320

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O=C(Nc1cccc(S(=O)(=O)Nc2ncccn2)c1)c1cncnc1

MAR-TRE-66ac689e-76
0.317

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.317

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccccc1

MAR-TRE-8190bb11-46
0.317

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O=C(Nc1ncc2c(n1)CCC(C(=O)O)C2)c1cncnc1

MAR-TRE-4f781e27-13
0.317

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O=C(NCCC1C(=O)Nc2ccccc21)c1cncnc1

MAR-TRE-92684b97-37
0.317

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O=C(NCc1c(O)ccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-74
0.316

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.316

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O=C(CCCNC(=O)c1cncnc1)Nc1ccc(Cl)cc1

MAR-TRE-e82e6c98-50
0.316

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O=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1cncnc1

MAR-TRE-9d18ae8c-31
0.316

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O=C(CNC(=O)c1cncnc1)Nc1ccc(F)c(F)c1

MAR-TRE-c317dd82-63
0.316

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O=C(CNC(=O)c1cncnc1)Nc1ccccc1

MAR-TRE-4f781e27-49
0.315

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

MAR-TRE-799db12b-4
0.315

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-96
0.314

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

MAR-TRE-a9136c7b-2
0.314

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COCc1nc2cc(NC(=O)c3cncnc3)ccc2o1

MAR-TRE-e82e6c98-38
0.313

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.313

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O=C(Nc1ccccc1CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-66ac689e-24
0.313

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O=C1NC(=O)C2(CCCC2CNC(=O)c2cncnc2)N1

MAR-TRE-4f781e27-76
0.312

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O=C(NCc1cn(C2CC2)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-e82e6c98-35
0.312

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.312

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

MAR-TRE-799db12b-39
0.312

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CCC1CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-76
0.311

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

MAR-TRE-9d18ae8c-72
0.311

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CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.310

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CS(=O)(=O)c1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-56
0.310

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COCC[S+]([O-])Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-47
0.310

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O=C(NCc1cccc(NS(=O)(=O)C2CC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-36
0.310

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O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-7
0.310

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Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.310

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CC1CCC(CO)(NC(=O)c2cncnc2)c2ccccc21

MAR-TRE-9d18ae8c-32
0.310

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O=C(Nc1cccc(Cc2nn[nH]n2)c1)c1cncnc1

MAR-TRE-92684b97-55
0.309

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O=C(Nc1cccc(F)c1-c1nc[nH]n1)c1cncnc1

MAR-TRE-a9136c7b-34
0.309

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O=C(NCCN1CC(C(=O)O)CC1=O)c1cncnc1

MAR-TRE-e82e6c98-22
0.308

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CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.308

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

MAR-TRE-92684b97-38
0.308

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

MAR-TRE-92684b97-95
0.308

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CC(=O)N1CCC(S(=O)(=O)NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-88
0.307

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CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-4f781e27-67
0.306

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O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cncnc1

MAR-TRE-799db12b-25
0.306

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O=C(Nc1cccc(CN2CCCS2(=O)=O)c1)c1cncnc1

MAR-TRE-799db12b-40
0.306

View
O=C(NC1(C(=O)O)CCS(=O)(=O)C1)c1cncnc1

MAR-TRE-c317dd82-68
0.306

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.305

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.305

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O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-21
0.305

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O=C(NS(=O)(=O)C1CS(=O)(=O)c2ccccc21)c1cncnc1

MAR-TRE-9d18ae8c-79
0.305

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O=C(Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1)c1cncnc1

MAR-TRE-c317dd82-45
0.304

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

MAR-TRE-c317dd82-91
0.304

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O=C(NCc1nnc(CC2CCCCNC2=O)[nH]1)c1cncnc1

MAR-TRE-4f781e27-8
0.303

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N#CC1(NC(=O)c2cncnc2)CCC2(CC1)OCCO2

MAR-TRE-c317dd82-53
0.303

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CS(=O)(=O)c1ccnc(NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-74
0.303

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CC12CC3(C)CC(NC(=O)c4cncnc4)(C1)CC(C(=O)O)(C2)C3

MAR-TRE-9d18ae8c-71
0.303

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CC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-37
0.302

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O=C(Nc1cccc(CNC(=O)c2cncnc2)c1)NC1CC1

MAR-TRE-799db12b-51
0.302

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

MAR-TRE-92684b97-57
0.301

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O=C(NC1(CO)Cc2ccccc2C1)c1cncnc1

MAR-TRE-9d18ae8c-61
0.301

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

MAR-TRE-be9ff7d2-74
0.301

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

MAR-TRE-c317dd82-88
0.301

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O=C(NC1CCCc2c1cnn2C1CCCC1)c1cncnc1

MAR-TRE-9d18ae8c-38
0.301

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 21 Jul 2020 16:47:39 +0000