Molecule Details

MAR-TRE-c317dd82-65 View Submission
CNc1nccc(N2CC(NC(=O)c3cncnc3)C(OC)C2)n1
Molecular Properties
SMILES:
CNc1nccc(N2CC(NC(=O)c3cncnc3)C(OC)C2)n1
MW: 329.16
Fraction sp3: 0.4
HBA: 8
HBD: 2
Rotatable Bonds: 5
TPSA: 105.16
cLogP: -0.06
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Nc1nccc(N2CCCC(O)C2)n1)c1cncnc1

MAR-TRE-e82e6c98-24
0.398

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

MAR-TRE-92684b97-57
0.370

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O=C(NC1COCC1n1ccnn1)c1cncnc1

MAR-TRE-be9ff7d2-22
0.364

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O=C(NC1COCC1N1CCOCC1)c1cncnc1

MAR-TRE-c317dd82-18
0.356

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COC(=O)C1COCCC1NC(=O)c1cncnc1

MAR-TRE-e82e6c98-81
0.356

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

MAR-TRE-a9136c7b-47
0.355

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

MAR-TRE-8190bb11-41
0.348

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

MAR-TRE-c317dd82-44
0.348

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

MAR-TRE-c317dd82-80
0.348

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O=C(NC1COCC1n1cc(Br)cn1)c1cncnc1

MAR-TRE-e82e6c98-44
0.344

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

MAR-TRE-a9136c7b-86
0.344

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

MAR-TRE-e82e6c98-28
0.341

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Cc1ccc(C2OCCCC2NC(=O)c2cncnc2)cn1

MAR-TRE-a9136c7b-96
0.340

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

MAR-TRE-a9136c7b-95
0.337

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CCn1cc(OC2COCC2NC(=O)c2cncnc2)cn1

MAR-TRE-be9ff7d2-52
0.337

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COC(=O)C1c2ccccc2CC1NC(=O)c1cncnc1

MAR-TRE-92684b97-28
0.333

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

MAR-TRE-a9136c7b-2
0.330

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O=C(NC1COCC1c1nnc[nH]1)c1cncnc1

MAR-TRE-c317dd82-77
0.330

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CCn1ccnc1C1NC(=O)CCC1NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-75
0.327

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COc1cccc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-92
0.327

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

MAR-TRE-be9ff7d2-42
0.326

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

MAR-TRE-be9ff7d2-69
0.326

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

MAR-TRE-be9ff7d2-72
0.326

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

MAR-TRE-92684b97-62
0.323

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O=C(NC1CC(Cn2ccnc2)CC1O)c1cncnc1

MAR-TRE-be9ff7d2-30
0.323

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

MAR-TRE-92684b97-39
0.322

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

MAR-TRE-a9136c7b-63
0.320

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O=C(NC1COCC1n1cc(C2CC2)nn1)c1cncnc1

MAR-TRE-799db12b-57
0.320

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COc1cncc(C2OCCCC2NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-86
0.316

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

MAR-TRE-9d18ae8c-93
0.315

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COCCN(C)CCN1CC(NC(=O)c2cncnc2)CC1=O

MAR-TRE-e82e6c98-96
0.313

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

MAR-TRE-e82e6c98-65
0.311

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O=C(NCc1nnc2n1CC(C(=O)O)C2)c1cncnc1

MAR-TRE-e82e6c98-8
0.309

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

MAR-TRE-92684b97-7
0.308

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

MAR-TRE-799db12b-29
0.308

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O=C(NC1COCC1c1nc(C2CC2)no1)c1cncnc1

MAR-TRE-799db12b-71
0.306

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O=C(NC1CCCC1Oc1cnn(Cc2ccccc2)c1)c1cncnc1

MAR-TRE-92684b97-70
0.306

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

MAR-TRE-c317dd82-8
0.303

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COC(=O)C1(NC(=O)c2cncnc2)CCS(=O)(=O)CC1

MAR-TRE-e82e6c98-41
0.302

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

MAR-TRE-c317dd82-14
0.302

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COCc1cc(O)nc(N2CCC(NC(=O)c3cncnc3)C2)n1

MAR-TRE-c317dd82-3
0.301

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

MAR-TRE-c317dd82-46
0.300

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COC1COCC1n1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-c317dd82-11
0.300

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CC(=O)N1CC(CNC(=O)c2cncnc2)OC2COCC21

MAR-TRE-c317dd82-33
0.299

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COc1cc2c(cc1F)CCC2NC(=O)c1cncnc1

MAR-TRE-4f781e27-18
0.299

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O=C(NC1CC(=O)N(CCN2CCOCC2)C1)c1cncnc1

MAR-TRE-c317dd82-69
0.296

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

MAR-TRE-c317dd82-89
0.296

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

MAR-TRE-be9ff7d2-53
0.293

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

MAR-TRE-be9ff7d2-95
0.293

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O=C(NC(=O)N1CC(O)CC1C(=O)O)c1cncnc1

MAR-TRE-be9ff7d2-38
0.292

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

MAR-TRE-9d18ae8c-90
0.292

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COc1ccc2c(c1)C(CO)(NC(=O)c1cncnc1)CC2

MAR-TRE-92684b97-73
0.292

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

MAR-TRE-a9136c7b-89
0.292

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

MAR-TRE-c317dd82-88
0.291

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

MAR-TRE-be9ff7d2-74
0.291

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COCc1ncc(C(=O)O)c(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-15
0.290

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

MAR-TRE-9d18ae8c-78
0.289

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COC(=O)CC1(NC(=O)c2cncnc2)CCOC1

MAR-TRE-e82e6c98-55
0.289

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O=C(O)c1ccnc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-58
0.289

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COc1ccc(Cn2cnc(NC(=O)c3cncnc3)n2)cc1

MAR-TRE-66ac689e-89
0.289

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

MAR-TRE-799db12b-28
0.289

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

MAR-TRE-c317dd82-34
0.287

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Cn1ccnc1CC(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-8190bb11-93
0.286

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

MAR-TRE-9d18ae8c-13
0.286

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O=C(NC1CCCOC1c1cncc(F)c1)c1cncnc1

MAR-TRE-e82e6c98-53
0.286

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COC(=O)Cn1cnc(NC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-83
0.286

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CC(C)c1cc(O)nc(N2CCC(NC(=O)c3cncnc3)C2)n1

MAR-TRE-e82e6c98-69
0.284

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O=C(NS(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1cncnc1

MAR-TRE-66ac689e-43
0.284

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COc1cccc(C2(CNC(=O)c3cncnc3)CC2)c1

MAR-TRE-92684b97-14
0.284

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

MAR-TRE-e82e6c98-30
0.284

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

MAR-TRE-e82e6c98-22
0.283

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O=C(NCC1CCCN(c2nccn3cnnc23)C1)c1cncnc1

MAR-TRE-a9136c7b-6
0.282

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O=C(NC1(CO)CCCc2ccccc21)c1cncnc1

MAR-TRE-9d18ae8c-68
0.281

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

MAR-TRE-92684b97-52
0.281

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-c317dd82-60
0.280

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COC(=O)CC1(NC(=O)c2cncnc2)CCCOC1

MAR-TRE-e82e6c98-1
0.280

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

MAR-TRE-c317dd82-68
0.279

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O=C(NCc1ccnc(N2CCCC(O)C2)c1)c1cncnc1

MAR-TRE-e82e6c98-25
0.279

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O=C(NC1CCCc2c1cnn2C1CCCC1)c1cncnc1

MAR-TRE-9d18ae8c-38
0.278

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

MAR-TRE-8190bb11-46
0.278

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

MAR-TRE-e82e6c98-99
0.278

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

MAR-TRE-e82e6c98-72
0.278

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

MAR-TRE-66ac689e-23
0.278

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CC1Cc2nnc(CNC(=O)c3cncnc3)n2CC(C)O1

MAR-TRE-c317dd82-83
0.277

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.277

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

MAR-TRE-92684b97-20
0.277

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O=C(NCC1CCC(CN2C(=O)NC3(CCOC3)C2=O)CC1)c1cncnc1

MAR-TRE-8190bb11-2
0.276

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.276

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

MAR-TRE-4f781e27-79
0.276

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Cn1ccnc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-61
0.276

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

MAR-TRE-a9136c7b-64
0.276

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

MAR-TRE-be9ff7d2-86
0.274

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

MAR-TRE-e82e6c98-34
0.274

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

MAR-TRE-e82e6c98-56
0.274

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

MAR-TRE-799db12b-50
0.274

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O=C(NC(Cc1ccnc(Br)c1Br)C(=O)O)c1cncnc1

MAR-TRE-66ac689e-48
0.274

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.272

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

MAR-TRE-e82e6c98-9
0.272

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

MAR-TRE-e82e6c98-71
0.272

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O=C(NC1(c2ncccn2)CCOC1)c1cncnc1

MAR-TRE-e82e6c98-83
0.272

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 15 Jul 2020 19:19:07 +0000