Molecule Details

MAR-TRE-be9ff7d2-59 View Submission
O=C(NCc1nc(C2CN3CCCC3CO2)no1)c1cncnc1
Molecular Properties
SMILES:
O=C(NCc1nc(C2CN3CCCC3CO2)no1)c1cncnc1
MW: 330.14
Fraction sp3: 0.53
HBA: 8
HBD: 1
Rotatable Bonds: 4
TPSA: 106.27
cLogP: 0.33
Covalent Warhead: ✗
Covalent Fragment: ✗

COCC1CCC(c2noc(CNC(=O)c3cncnc3)n2)O1

MAR-TRE-e82e6c98-67
0.516

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O=C(NCc1nc(-c2cccc(O)c2)no1)c1cncnc1

MAR-TRE-8190bb11-83
0.396

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CC(=O)NC1(c2noc(CNC(=O)c3cncnc3)n2)CCN(C)CC1

MAR-TRE-c317dd82-75
0.382

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

MAR-TRE-be9ff7d2-81
0.351

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O=C(NCc1noc(CC2CCCCNC2=O)n1)c1cncnc1

MAR-TRE-4f781e27-11
0.349

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CC(=O)N1CCC(c2nc(CNC(=O)c3cncnc3)n[nH]2)CC1

MAR-TRE-be9ff7d2-99
0.340

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O=C1CCCCC(c2n[nH]c(CNC(=O)c3cncnc3)n2)N1

MAR-TRE-8190bb11-9
0.340

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O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.337

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O=C(NCc1nnc2n1CCCCC2)c1cncnc1

MAR-TRE-4f781e27-65
0.337

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

MAR-TRE-e82e6c98-25
0.333

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

MAR-TRE-c317dd82-83
0.333

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O=C(NCc1cn(C2CCOC2)nn1)c1cncnc1

MAR-TRE-be9ff7d2-60
0.333

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O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.327

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

MAR-TRE-e82e6c98-8
0.327

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CN(C)C(=O)c1nn(C2CCOCC2)cc1CNC(=O)c1cncnc1

MAR-TRE-c317dd82-67
0.324

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O=C(NCc1ccccc1CN1CCCC1CO)c1cncnc1

MAR-TRE-799db12b-65
0.320

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O=C1NC(=O)C2(CCOC(CNC(=O)c3cncnc3)C2)N1

MAR-TRE-e82e6c98-36
0.320

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

MAR-TRE-4f781e27-76
0.320

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

MAR-TRE-e82e6c98-35
0.320

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Cc1sc(CNC(=O)c2cncnc2)nc1C(=O)O

MAR-TRE-e82e6c98-68
0.319

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O=C(NCc1noc2c1CCCCC2)c1cncnc1

MAR-TRE-9d18ae8c-84
0.316

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O=C(NCC1CN(C2CC2)C(=O)O1)c1cncnc1

MAR-TRE-e82e6c98-48
0.316

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

MAR-TRE-66ac689e-21
0.313

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

MAR-TRE-4f781e27-8
0.311

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

MAR-TRE-799db12b-18
0.311

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.310

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O=C(NCc1noc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-95
0.310

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O=C(NCc1ccc(CN2CCNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-26
0.309

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CN(c1ccc(CNC(=O)c2cncnc2)cc1)S(C)(=O)=O

MAR-TRE-799db12b-35
0.309

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O=C(O)Cc1csc(CNC(=O)c2cncnc2)n1

MAR-TRE-e82e6c98-23
0.309

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CNS(=O)(=O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-4f781e27-99
0.309

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

MAR-TRE-799db12b-4
0.308

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O=C(NCc1ccc(N2CCCCC2CCO)nc1)c1cncnc1

MAR-TRE-8190bb11-99
0.308

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-24
0.308

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

MAR-TRE-92684b97-64
0.307

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O=C(NCc1c(O)cc(O)cc1O)c1cncnc1

MAR-TRE-be9ff7d2-67
0.307

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CC(=O)NCc1nc(CNC(=O)c2cncnc2)cs1

MAR-TRE-be9ff7d2-1
0.305

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COc1cccc(-c2cc(CNC(=O)c3cncnc3)no2)c1

MAR-TRE-66ac689e-69
0.305

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O=C(NCC1CCC(c2nc(C3CC3)n[nH]2)O1)c1cncnc1

MAR-TRE-a9136c7b-85
0.305

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COC1COCC1n1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-c317dd82-11
0.305

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)c1cncnc1

MAR-TRE-66ac689e-47
0.304

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O=C(NCc1nc2c(c(=O)[nH]1)COCC2)c1cncnc1

MAR-TRE-e82e6c98-6
0.304

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O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.303

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

MAR-TRE-be9ff7d2-42
0.302

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O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)c1cncnc1

MAR-TRE-a9136c7b-37
0.302

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

MAR-TRE-92684b97-52
0.301

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cncnc1

MAR-TRE-a9136c7b-17
0.301

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O=C(O)Cc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-78
0.300

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O=C(NCc1nn2c(c1C(=O)O)CCC2)c1cncnc1

MAR-TRE-e82e6c98-93
0.300

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Cn1cncc1C1C(CNC(=O)c2cncnc2)CCCN1C1CC1

MAR-TRE-a9136c7b-83
0.299

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CS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1Cl

MAR-TRE-66ac689e-12
0.299

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COC(=O)Cn1cc(CNC(=O)c2cncnc2)nn1

MAR-TRE-e82e6c98-16
0.299

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O=C(NCC1CCCN(c2nccn3cnnc23)C1)c1cncnc1

MAR-TRE-a9136c7b-6
0.298

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

MAR-TRE-799db12b-51
0.298

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Cc1sc(C)c(C(=O)O)c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-74
0.298

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

MAR-TRE-8190bb11-42
0.298

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O=C(NCC1CN(c2ncnc3[nH]cnc23)CCO1)c1cncnc1

MAR-TRE-c317dd82-29
0.297

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O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.297

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.297

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O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.297

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O=C(NCc1nc(-c2nn[nH]n2)cs1)c1cncnc1

MAR-TRE-be9ff7d2-34
0.296

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O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-34
0.295

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O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cncnc1

MAR-TRE-799db12b-14
0.295

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O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)c1cncnc1

MAR-TRE-799db12b-64
0.295

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CN1CCOC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-e82e6c98-62
0.295

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O=C(O)CCCc1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-9d18ae8c-89
0.295

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O=C(NCc1cc(Br)cc2c1OCC2)c1cncnc1

MAR-TRE-4f781e27-75
0.294

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

MAR-TRE-c317dd82-32
0.294

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

MAR-TRE-8190bb11-85
0.293

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

MAR-TRE-e82e6c98-34
0.293

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O=C(NCc1cccc(N2CCCCC2=O)c1)c1cncnc1

MAR-TRE-9d18ae8c-65
0.292

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O=C(NCc1nc(CN2C(=O)c3ccccc3C2=O)cs1)c1cncnc1

MAR-TRE-66ac689e-53
0.292

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O=C1CN(c2ccc(CNC(=O)c3cncnc3)cc2)CCN1

MAR-TRE-799db12b-72
0.291

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

MAR-TRE-9d18ae8c-36
0.291

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CC1(C)CCc2onc(CNC(=O)c3cncnc3)c2C1

MAR-TRE-9d18ae8c-55
0.291

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CN(C)c1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-c317dd82-74
0.291

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COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-e82e6c98-97
0.291

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

MAR-TRE-c317dd82-49
0.291

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O=C(NCc1csc(CNC(=O)c2ccccc2)n1)c1cncnc1

MAR-TRE-8190bb11-40
0.290

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CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cncnc2)CC1

MAR-TRE-c317dd82-6
0.290

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O=C(NCc1ccc(CN2C(=O)CNC2=O)cc1)c1cncnc1

MAR-TRE-66ac689e-20
0.290

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O=C(NCc1cccc(NC(=O)C2CCCCC2)c1)c1cncnc1

MAR-TRE-9d18ae8c-16
0.290

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Cc1cc(CNC(=O)c2cncnc2)ccc1S(C)(=O)=O

MAR-TRE-92684b97-11
0.289

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O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.287

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CCS(=O)(=O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-13
0.287

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

MAR-TRE-92684b97-100
0.287

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O=C(O)c1ccc(-c2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-6
0.287

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O=C(NCC1CCC(c2ncn[nH]2)O1)c1cncnc1

MAR-TRE-e82e6c98-61
0.287

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O=C(NC1COCC1c1nc(C2CC2)no1)c1cncnc1

MAR-TRE-799db12b-71
0.286

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O=C(NCc1ncc(-c2ccccc2)[nH]1)c1cncnc1

MAR-TRE-4f781e27-28
0.286

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Cn1ncc2c1CC(CNC(=O)c1cncnc1)CN2S(C)(=O)=O

MAR-TRE-c317dd82-5
0.286

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COC(=O)C1CCC(F)(CNC(=O)c2cncnc2)C1

MAR-TRE-4f781e27-22
0.286

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O=C(NCc1cccc(N2CCCC2=O)c1)c1cncnc1

MAR-TRE-799db12b-69
0.286

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CNC(=O)c1cc(CNC(=O)c2cncnc2)n2c1CCCC2

MAR-TRE-799db12b-11
0.286

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O=C(NC1CCCN(CCc2nnc[nH]2)C1=O)c1cncnc1

MAR-TRE-e82e6c98-21
0.284

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O=C(NCC1CCC(c2nc[nH]n2)O1)c1cncnc1

MAR-TRE-e82e6c98-2
0.284

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O=C(NC1(c2nc(C3CC3)no2)CCOCC1)c1cncnc1

MAR-TRE-a9136c7b-97
0.284

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CN1CCn2ncc(CNC(=O)c3cncnc3)c2C1=O

MAR-TRE-e82e6c98-5
0.284

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CN1CCn2c(CNC(=O)c3cncnc3)nnc2C1=O

MAR-TRE-be9ff7d2-92
0.284

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Cc1nnc(O)c(CNC(=O)c2cncnc2)c1C

MAR-TRE-be9ff7d2-11
0.284

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 15 Jul 2020 20:00:13 +0000