Molecule Details

MAR-TRE-c317dd82-51 View Submission
CN1C(=O)COC(CNC(=O)c2cncnc2)C1c1ccnn1C
Molecular Properties
SMILES:
CN1C(=O)COC(CNC(=O)c2cncnc2)C1c1ccnn1C
MW: 330.14
Fraction sp3: 0.4
HBA: 7
HBD: 1
Rotatable Bonds: 4
TPSA: 102.24
cLogP: -0.46
Covalent Warhead: ✗
Covalent Fragment: ✗

CCn1nccc1C1C(CNC(=O)c2cncnc2)OCC(=O)N1C

MAR-TRE-be9ff7d2-96
0.731

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CN1C(=O)COC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-e82e6c98-37
0.730

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CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-be9ff7d2-24
0.705

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CN1CCOC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-e82e6c98-62
0.641

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CCN1CCOC(CNC(=O)c2cncnc2)C1c1ccnn1C

MAR-TRE-e82e6c98-4
0.590

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

MAR-TRE-c317dd82-60
0.588

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CCN1C(=O)COC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-be9ff7d2-80
0.553

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Cn1nccc1C1OCCC1CNC(=O)c1cncnc1

MAR-TRE-e82e6c98-10
0.512

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

MAR-TRE-be9ff7d2-100
0.511

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CCN1CCOC(CNC(=O)c2cncnc2)C1c1cncn1C

MAR-TRE-e82e6c98-3
0.461

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Cc1c(C2C(CNC(=O)c3cncnc3)CC(=O)N2C)cnn1C

MAR-TRE-e82e6c98-82
0.416

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

MAR-TRE-8190bb11-46
0.414

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COCCN1CCOC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-be9ff7d2-33
0.411

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Cn1nccc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-64
0.398

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1C

MAR-TRE-e82e6c98-84
0.375

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Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.375

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COCCN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(C)c1

MAR-TRE-e82e6c98-49
0.372

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Cn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-be9ff7d2-77
0.370

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Cn1cncc1C1C(CNC(=O)c2cncnc2)CCCN1C1CC1

MAR-TRE-a9136c7b-83
0.365

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CN1C(=O)CC(CNC(=O)c2cncnc2)C1c1cnn(Cc2ccccc2)c1

MAR-TRE-799db12b-67
0.363

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

MAR-TRE-a9136c7b-47
0.359

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O=C(NCCCn1ccc(=O)[nH]c1=O)c1cncnc1

MAR-TRE-c317dd82-92
0.356

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

MAR-TRE-be9ff7d2-92
0.352

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

MAR-TRE-e82e6c98-30
0.349

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

MAR-TRE-e82e6c98-48
0.345

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

MAR-TRE-e82e6c98-22
0.345

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

MAR-TRE-e82e6c98-96
0.344

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CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O

MAR-TRE-e82e6c98-26
0.341

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

MAR-TRE-a9136c7b-95
0.340

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CC(C)n1cc(CNC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-e82e6c98-12
0.337

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

MAR-TRE-c317dd82-5
0.337

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CCc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-c317dd82-85
0.337

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CC1OCC2(CCC(CNC(=O)c3cncnc3)O2)C1C

MAR-TRE-e82e6c98-40
0.333

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

MAR-TRE-e82e6c98-56
0.333

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

MAR-TRE-a9136c7b-2
0.333

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COCCn1cc(C2C(CNC(=O)c3cncnc3)CC(=O)N2C(C)(C)C)cn1

MAR-TRE-c317dd82-20
0.333

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CN1C(=O)Cc2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-4f781e27-97
0.330

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Cc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1

MAR-TRE-be9ff7d2-51
0.330

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O=C1Cc2cc(CNC(=O)c3cncnc3)ccc2N1

MAR-TRE-4f781e27-92
0.330

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

MAR-TRE-66ac689e-20
0.330

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

MAR-TRE-be9ff7d2-97
0.330

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

MAR-TRE-e82e6c98-77
0.329

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O=C(NCCN1C(=O)c2ccccc2S1(=O)=O)c1cncnc1

MAR-TRE-8190bb11-30
0.326

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

MAR-TRE-e82e6c98-61
0.326

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

MAR-TRE-a9136c7b-63
0.323

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Cn1ccn2c(CNC(=O)c3cncnc3)nnc2c1=O

MAR-TRE-e82e6c98-64
0.323

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O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.323

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

MAR-TRE-e82e6c98-5
0.323

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O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.323

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

MAR-TRE-e82e6c98-2
0.323

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

MAR-TRE-66ac689e-26
0.322

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O=C(NCCCN1C(=O)c2ccccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-96
0.322

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CN1C(=O)CC(CNC(=O)NC(=O)c2cncnc2)C1C1CCCNC1

MAR-TRE-a9136c7b-72
0.320

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

MAR-TRE-c317dd82-29
0.320

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CCc1n[nH]c(C2CCC(CNC(=O)c3cncnc3)O2)n1

MAR-TRE-c317dd82-50
0.320

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

MAR-TRE-e82e6c98-36
0.319

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Cc1nnc(C(NC(=O)c2cncnc2)C2CCN(C)CC2)o1

MAR-TRE-be9ff7d2-55
0.319

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O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cncnc1

MAR-TRE-8190bb11-33
0.319

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

MAR-TRE-c317dd82-34
0.319

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

MAR-TRE-e82e6c98-71
0.318

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

MAR-TRE-c317dd82-73
0.318

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

MAR-TRE-a9136c7b-85
0.316

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

MAR-TRE-c317dd82-33
0.316

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O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.316

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

MAR-TRE-e82e6c98-6
0.316

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

MAR-TRE-c317dd82-6
0.315

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-13
0.315

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O=C(NCCN1CCS(=O)(=O)CC1)c1cncnc1

MAR-TRE-e82e6c98-47
0.314

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

MAR-TRE-8190bb11-9
0.313

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Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(=O)c3cncnc3)ccc21

MAR-TRE-a9136c7b-61
0.312

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O=C(NS(=O)(=O)c1cnn2c1CCCC2)c1cncnc1

MAR-TRE-66ac689e-78
0.312

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O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)c1cncnc1

MAR-TRE-4f781e27-7
0.312

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O=C(NCc1ccc2c(c1)CNC2=O)c1cncnc1

MAR-TRE-8190bb11-86
0.312

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.312

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Cn1nccc1C(NC(=O)c1cncnc1)c1cccnc1

MAR-TRE-a9136c7b-93
0.312

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

MAR-TRE-66ac689e-21
0.312

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O=C(NCC1CCn2ncc(C(=O)O)c2C1)c1cncnc1

MAR-TRE-be9ff7d2-14
0.312

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

MAR-TRE-e82e6c98-72
0.310

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Cn1ncc(C#N)c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-31
0.310

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

MAR-TRE-799db12b-18
0.310

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

MAR-TRE-be9ff7d2-95
0.309

View
O=C(NCc1nnc2n1CCCCC2)c1cncnc1

MAR-TRE-4f781e27-65
0.309

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

MAR-TRE-92684b97-37
0.309

View
O=C(NS(=O)(=O)c1csc(C2OCCO2)c1)c1cncnc1

MAR-TRE-799db12b-22
0.309

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O=C(NCC1CS(=O)(=O)c2ccccc2O1)c1cncnc1

MAR-TRE-66ac689e-67
0.309

View
O=C(NCc1ccc(CN2CCOCC2)o1)c1cncnc1

MAR-TRE-c317dd82-81
0.309

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O=C(NS(=O)(=O)c1cnn2c1CNCC2)c1cncnc1

MAR-TRE-be9ff7d2-27
0.309

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CC(=O)NCc1ccc(S(=O)(=O)NC(=O)c2cncnc2)s1

MAR-TRE-799db12b-38
0.308

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

MAR-TRE-799db12b-35
0.307

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

MAR-TRE-4f781e27-99
0.307

View
O=C(CN1CC(O)CC1=O)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-25
0.307

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

MAR-TRE-8190bb11-24
0.306

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

MAR-TRE-8190bb11-85
0.306

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Cn1cc(S(=O)(=O)NC(=O)c2cncnc2)c(C2CCCC2)n1

MAR-TRE-4f781e27-89
0.305

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O=C1CCC(N2Cc3ccc(CNC(=O)c4cncnc4)cc3C2=O)C(=O)N1

MAR-TRE-a9136c7b-4
0.305

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

MAR-TRE-e82e6c98-34
0.304

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

MAR-TRE-4f781e27-76
0.304

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CN1C(=O)c2ccc(S(=O)(=O)NC(=O)c3cncnc3)cc2C1=O

MAR-TRE-66ac689e-6
0.304

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O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.304

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Cn1cncc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-57
0.304

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Discussion:

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