Molecule Details

MAR-TRE-4f781e27-83 View Submission
COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1
Molecular Properties
SMILES:
COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1
MW: 294.11
Fraction sp3: 0.12
HBA: 5
HBD: 1
Rotatable Bonds: 4
TPSA: 77.0
cLogP: 1.96
Covalent Warhead: ✗
Covalent Fragment: ✗

COc1cc(CNC(=O)Cc2ncc[nH]2)c2ccccc2n1

BAR-COM-4e090d3a-22
0.557

View
O=C(NCc1cc(=O)[nH]c2ccccc12)c1cncnc1

MAR-TRE-92684b97-53
0.500

View
COc1ccc2ccccc2c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-96
0.457

View
COC(=O)CCc1ccccc1CNC(=O)c1cncnc1

MAR-TRE-92684b97-54
0.443

View
CN(C)CCOc1ncccc1CNC(=O)c1cncnc1

MAR-TRE-a9136c7b-80
0.429

View
O=C(NCc1cc(O)ccc1Cl)c1cncnc1

MAR-TRE-be9ff7d2-90
0.421

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

MAR-TRE-8190bb11-42
0.416

View
O=C(NCc1c(O)ccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-74
0.407

View
O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.407

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

MAR-TRE-92684b97-78
0.405

View
COc1ccc(CNC(=O)CNC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-84
0.400

View
CC(C)(C)OCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-44
0.398

View
O=C(NCc1coc2ccc(F)cc12)c1cncnc1

MAR-TRE-e82e6c98-91
0.398

View
COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-82
0.393

View
CC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-16
0.393

View
COc1cc(C)nc(CCNC(=O)c2cncnc2)n1

MAR-TRE-be9ff7d2-40
0.390

View
O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.390

View
O=C(NCc1c(Cl)oc2ccccc12)c1cncnc1

MAR-TRE-4f781e27-100
0.386

View
O=C(NCc1cc2ccc(F)cc2[nH]c1=O)c1cncnc1

MAR-TRE-66ac689e-74
0.384

View
COCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-33
0.384

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

MAR-TRE-92684b97-11
0.383

View
CCCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-53
0.381

View
O=C(NCc1cc(Cl)cc(Cl)c1O)c1cncnc1

MAR-TRE-e82e6c98-57
0.380

View
O=C(Nc1ccccc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-52
0.379

View
COc1ccc2nnc(CNC(=O)c3cncnc3)n2n1

MAR-TRE-e82e6c98-97
0.379

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

MAR-TRE-66ac689e-12
0.378

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

MAR-TRE-8190bb11-24
0.377

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

MAR-TRE-8190bb11-85
0.377

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

MAR-TRE-4f781e27-49
0.377

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

MAR-TRE-9d18ae8c-6
0.376

View
O=C(NCc1ccccc1CN1CCC(O)C1)c1cncnc1

MAR-TRE-799db12b-89
0.376

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

MAR-TRE-e82e6c98-12
0.373

View
O=C(NCc1ccccc1CN1CCCC1=O)c1cncnc1

MAR-TRE-66ac689e-29
0.372

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

MAR-TRE-e82e6c98-5
0.372

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

MAR-TRE-e82e6c98-68
0.372

View
Cc1ccc(C(=O)Nc2cccc(CNC(=O)c3cncnc3)c2)cc1

MAR-TRE-9d18ae8c-11
0.371

View
CS(=O)(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-73
0.369

View
CCC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-37
0.369

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

MAR-TRE-92684b97-64
0.368

View
O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1cncnc1

MAR-TRE-9d18ae8c-18
0.368

View
Cc1ccc(CNC(=O)c2cncnc2)c(-n2cncn2)n1

MAR-TRE-a9136c7b-100
0.368

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

MAR-TRE-8190bb11-13
0.367

View
COc1ccc2[nH]cc(CCNC(=O)c3cncnc3)c2c1

MAR-TRE-be9ff7d2-73
0.367

View
O=C(NCc1ccccc1CN1CCCC1CO)c1cncnc1

MAR-TRE-799db12b-65
0.367

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

MAR-TRE-c317dd82-55
0.366

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

MAR-TRE-66ac689e-20
0.365

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

MAR-TRE-8190bb11-40
0.365

View
Cn1ccn2ncc(CNC(=O)c3cncnc3)c2c1=O

MAR-TRE-e82e6c98-60
0.365

View
CCC(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-30
0.364

View
Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)n[nH]1

MAR-TRE-8190bb11-80
0.364

View
CCN(CC)C(CNC(=O)c1cncnc1)c1cccc(OC)c1

MAR-TRE-a9136c7b-78
0.364

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

MAR-TRE-66ac689e-47
0.364

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

MAR-TRE-66ac689e-69
0.363

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

MAR-TRE-4f781e27-28
0.361

View
CS(=O)(=O)c1cc(CNC(=O)c2cncnc2)ccn1

MAR-TRE-be9ff7d2-17
0.361

View
CN(C)C(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-27
0.360

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

MAR-TRE-be9ff7d2-67
0.360

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

MAR-TRE-8190bb11-83
0.360

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

MAR-TRE-9d18ae8c-89
0.358

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

MAR-TRE-e82e6c98-23
0.358

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

MAR-TRE-8190bb11-96
0.358

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

MAR-TRE-799db12b-35
0.358

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

MAR-TRE-4f781e27-99
0.358

View
COc1cccc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-66ac689e-98
0.357

View
O=C(NCc1cc(C2OCCO2)ccc1F)c1cncnc1

MAR-TRE-799db12b-7
0.356

View
O=C(NCc1ccc2c(c1)COCC2)c1cncnc1

MAR-TRE-4f781e27-88
0.356

View
Cc1nc(-c2cccc(CNC(=O)c3cncnc3)c2)cs1

MAR-TRE-8190bb11-31
0.356

View
Cc1nc2ccccc2n(CCCNC(=O)c2cncnc2)c1=O

MAR-TRE-a9136c7b-23
0.355

View
O=C(NCc1ccc(S(=O)(=O)CCO)cc1)c1cncnc1

MAR-TRE-8190bb11-50
0.354

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

MAR-TRE-be9ff7d2-1
0.354

View
O=C(NCC(=O)c1c[nH]c2ccccc12)c1cncnc1

MAR-TRE-4f781e27-96
0.353

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

MAR-TRE-be9ff7d2-18
0.353

View
COc1cc(CCCCNC(=O)c2cncnc2)cc(OC)c1O

MAR-TRE-4f781e27-58
0.353

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

MAR-TRE-e82e6c98-35
0.353

View
CC(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-9d18ae8c-54
0.352

View
O=C(NCc1cccc(-c2ccccn2)c1)c1cncnc1

MAR-TRE-9d18ae8c-46
0.352

View
CN(C)CC(=O)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-24
0.352

View
O=C1COc2cccc(CNC(=O)c3cncnc3)c2N1

MAR-TRE-799db12b-59
0.352

View
O=C(NCc1cccc(Cn2ccnc2)c1)c1cncnc1

MAR-TRE-8190bb11-34
0.352

View
O=C(NCc1cc(Br)cc2c1OCC2)c1cncnc1

MAR-TRE-4f781e27-75
0.352

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

MAR-TRE-799db12b-64
0.352

View
O=C(NCc1cccc(-c2cccnc2)c1)c1cncnc1

MAR-TRE-92684b97-81
0.349

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

MAR-TRE-92684b97-14
0.349

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

MAR-TRE-9d18ae8c-13
0.348

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

MAR-TRE-92684b97-74
0.346

View
COc1cc(OC)cc(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-be9ff7d2-49
0.346

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

MAR-TRE-be9ff7d2-11
0.346

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

MAR-TRE-66ac689e-23
0.346

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

MAR-TRE-e82e6c98-16
0.345

View
Cn1nc2ccccc2c1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-63
0.345

View
COc1ccc(OC)c(C(O)CNC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-14
0.345

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

MAR-TRE-8190bb11-86
0.345

View
O=C(NCCc1c[nH]c2c(C(=O)O)cccc12)c1cncnc1

MAR-TRE-4f781e27-23
0.344

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

MAR-TRE-66ac689e-1
0.344

View
COc1cc(NCCNC(=O)c2cncnc2)cc(OC)c1

MAR-TRE-e82e6c98-76
0.341

View
COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-41
0.341

View
O=C(NCc1nnc(CCc2ccccc2)o1)c1cncnc1

MAR-TRE-9d18ae8c-81
0.341

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

MAR-TRE-66ac689e-67
0.341

View
COc1cccc(C(CNC(=O)c2cncnc2)N(C)C)c1

MAR-TRE-799db12b-87
0.341

View
COC(=O)Cc1cc(OC)ccc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-38
0.341

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 21 Jul 2020 17:14:56 +0000