Molecule Details

MAR-TRE-be9ff7d2-44 View Submission
O=C(CN1CCNCC1=O)NC(=O)c1cncnc1
Molecular Properties
SMILES:
O=C(CN1CCNCC1=O)NC(=O)c1cncnc1
MW: 263.1
Fraction sp3: 0.36
HBA: 6
HBD: 2
Rotatable Bonds: 3
TPSA: 104.29
cLogP: -1.84
Covalent Warhead: ✗
Covalent Fragment: ✗

acyclic_imide

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

MAR-TRE-be9ff7d2-25
0.545

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O=C(CN1C(=O)NC2CNCCC21)NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-71
0.455

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CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-7
0.449

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O=C(CN1CCNCC1=O)Nc1cc(Br)cnc1O

MAR-TRE-9c797165-71
0.429

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O=C(NC(=S)CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-be9ff7d2-94
0.414

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O=C(CN1C(=O)c2ccccc2/C1=N\O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-43
0.388

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

MAR-TRE-e82e6c98-72
0.384

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

MAR-TRE-be9ff7d2-27
0.375

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O=C(CC1CCC2CNCCC2C1)NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-23
0.361

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

MAR-TRE-66ac689e-26
0.359

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

MAR-TRE-c317dd82-21
0.357

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O=C(NC(=O)C1CCCN1C(=O)C1CCNCC1)c1cncnc1

MAR-TRE-c317dd82-30
0.354

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

MAR-TRE-e82e6c98-22
0.351

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

MAR-TRE-be9ff7d2-38
0.347

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

MAR-TRE-66ac689e-28
0.346

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O=C(CCC(C(=O)O)N1C(=O)c2ccccc2C1=O)NC(=O)c1cncnc1

MAR-TRE-66ac689e-9
0.346

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

MAR-TRE-66ac689e-21
0.346

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O=C(NS(=O)(=O)c1cnc2n1CCNC2)c1cncnc1

MAR-TRE-e82e6c98-98
0.341

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N#CCCn1cc(C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-19
0.338

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O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1

MAR-TRE-a9136c7b-44
0.337

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

MAR-TRE-be9ff7d2-46
0.337

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

MAR-TRE-e82e6c98-47
0.333

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

MAR-TRE-c317dd82-7
0.333

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O=C(CNS(=O)(=O)c1c[nH]c(C(=O)O)c1)NC(=O)c1cncnc1

MAR-TRE-c317dd82-39
0.333

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

MAR-TRE-e82e6c98-26
0.329

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

MAR-TRE-e82e6c98-80
0.329

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

MAR-TRE-be9ff7d2-74
0.329

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NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.329

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O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1

MAR-TRE-66ac689e-40
0.325

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O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.325

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

MAR-TRE-a9136c7b-72
0.323

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Cn1cc(S(=O)(=O)N2CCNCC2)cc1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-2
0.322

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Cn1ccnc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-61
0.321

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O=C(NC(=O)C1COC2(CCNCC2)C1)c1cncnc1

MAR-TRE-c317dd82-93
0.321

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O=C(NC(=O)C1CCC(c2nnc3n2CCNC3)O1)c1cncnc1

MAR-TRE-c317dd82-17
0.319

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O=C(CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1)NC(=O)c1cncnc1

MAR-TRE-799db12b-56
0.318

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O=C(CNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)NC(=O)c1cncnc1

MAR-TRE-8190bb11-52
0.318

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O=C(CSc1ccccc1NC(=O)CCl)NC(=O)c1cncnc1

MAR-TRE-4f781e27-57
0.318

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

MAR-TRE-c317dd82-6
0.317

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

MAR-TRE-66ac689e-20
0.317

View
O=C(NC1(c2ccccc2)CCNC1)c1cncnc1

MAR-TRE-4f781e27-21
0.316

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O=C(O)Cc1cccc(C(=O)NC(=O)c2cncnc2)c1

MAR-TRE-92684b97-66
0.316

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CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-c317dd82-96
0.316

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

MAR-TRE-9d18ae8c-39
0.315

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

MAR-TRE-c317dd82-68
0.315

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O=C(NCCN1CCc2c(Cl)cccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-64
0.315

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

MAR-TRE-c317dd82-69
0.314

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O=C(NCC1CCC2(CCCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-4
0.313

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O=C(NC(=O)C1CNC(=O)C2(CCNCC2)C1)c1cncnc1

MAR-TRE-8190bb11-79
0.313

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O=C(CCNC(=O)c1cncnc1)NC1CCS(=O)(=O)C1

MAR-TRE-be9ff7d2-19
0.312

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

MAR-TRE-c317dd82-9
0.312

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Cn1cc(C2CNCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-c317dd82-54
0.312

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O=C(Cc1cncnc1)NCN1CCNCC1

MAK-UNK-748f8b7a-5
0.311

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

MAR-TRE-799db12b-11
0.310

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O=C(NS(=O)(=O)c1cnn2c1OCCC2)c1cncnc1

MAR-TRE-e82e6c98-90
0.310

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

MAR-TRE-e82e6c98-5
0.310

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COc1ccc(CC(=S)NC(=O)c2cncnc2)cc1OC

MAR-TRE-8190bb11-49
0.309

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O=C(NCC1(OCCO)CCS(=O)(=O)C1)c1cncnc1

MAR-TRE-be9ff7d2-70
0.309

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

MAR-TRE-66ac689e-51
0.309

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

MAR-TRE-8190bb11-96
0.308

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

MAR-TRE-be9ff7d2-41
0.308

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

MAR-TRE-e82e6c98-41
0.307

View
Cn1ccc(C2CNCC2C(=O)NC(=O)c2cncnc2)n1

MAR-TRE-c317dd82-72
0.306

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Cn1cc(C2CNCCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-59
0.306

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

MAR-TRE-be9ff7d2-67
0.306

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Cn1cncc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-57
0.305

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

MAR-TRE-8190bb11-33
0.305

View
O=C(NCC1CCC2(CCOC2)O1)c1cncnc1

MAR-TRE-c317dd82-40
0.305

View
O=C(NCCn1cc(C(=O)O)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-32
0.305

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

MAR-TRE-e82e6c98-35
0.305

View
O=C(NS(=O)(=O)c1cccc2c1CCNC2)c1cncnc1

MAR-TRE-4f781e27-63
0.305

View
CC1(c2ccc(C(=O)NC(=O)c3cncnc3)cc2)NC(=O)NC1=O

MAR-TRE-66ac689e-38
0.304

View
O=C(NC(CN1CCCC1=O)c1ccccc1)c1cncnc1

MAR-TRE-8190bb11-90
0.302

View
Cc1cc(NCCNC(=O)c2cncnc2)n2ncnc2n1

MAR-TRE-c317dd82-26
0.302

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

MAR-TRE-799db12b-72
0.302

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C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.301

View
O=C(O)CCn1cc(C(=O)NC(=O)c2cncnc2)c(=O)[nH]c1=O

MAR-TRE-be9ff7d2-50
0.301

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

MAR-TRE-92684b97-38
0.300

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CCC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-be9ff7d2-16
0.300

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

MAR-TRE-c317dd82-51
0.300

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

MAR-TRE-e82e6c98-48
0.300

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

MAR-TRE-92684b97-76
0.300

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

MAR-TRE-be9ff7d2-77
0.299

View
Cc1nn(C)c2c1C(C(=O)NC(=O)c1cncnc1)CNC2

MAR-TRE-e82e6c98-17
0.299

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

MAR-TRE-e82e6c98-82
0.299

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

MAR-TRE-92684b97-52
0.299

View
O=C(NS(=O)(=O)CC1CCNCC1)c1cncnc1

MAR-TRE-4f781e27-41
0.299

View
O=C(Cc1ccc(F)cc1)NCCNC(=O)c1cncnc1

MAR-TRE-4f781e27-85
0.299

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

MAR-TRE-be9ff7d2-96
0.298

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

MAR-TRE-66ac689e-78
0.298

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

MAR-TRE-8190bb11-7
0.298

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

MAR-TRE-4f781e27-7
0.298

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

MAR-TRE-be9ff7d2-14
0.298

View
Cc1nc2c(C(=O)NC(=O)c3cncnc3)ncn2c(C)c1CCC(=O)O

MAR-TRE-a9136c7b-50
0.297

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

MAR-TRE-c317dd82-91
0.296

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

MAR-TRE-c317dd82-92
0.296

View
O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1cncnc1

MAR-TRE-c317dd82-13
0.295

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

MAR-TRE-c317dd82-60
0.295

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

MAR-TRE-799db12b-69
0.295

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

MAR-TRE-be9ff7d2-20
0.295

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Discussion:

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