Molecule Details

MAR-TRE-a9136c7b-32 View Submission
COc1ccc(Cn2nccc2NC(=O)c2cncnc2)c(OC)c1OC
Molecular Properties
SMILES:
COc1ccc(Cn2nccc2NC(=O)c2cncnc2)c(OC)c1OC
MW: 369.14
Fraction sp3: 0.22
HBA: 8
HBD: 1
Rotatable Bonds: 7
TPSA: 100.39
cLogP: 2.0
Covalent Warhead: ✗
Covalent Fragment: ✗

COc1cccc(Cn2nccc2NC(=O)c2cncnc2)c1OC

MAR-TRE-a9136c7b-10
0.730

View
COc1ccc(C(C)NC(=O)c2cncnc2)cc1Cn1cccn1

MAR-TRE-a9136c7b-13
0.354

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

MAR-TRE-8190bb11-49
0.341

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

MAR-TRE-be9ff7d2-83
0.337

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

MAR-TRE-66ac689e-89
0.337

View
COC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Cl)c1

MAR-TRE-a9136c7b-70
0.333

View
CCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-4f781e27-67
0.330

View
COC(=O)Cc1nnc(NC(=O)c2cncnc2)[nH]1

MAR-TRE-be9ff7d2-36
0.321

View
COc1cccc(C(CNC(=O)c2cncnc2)c2c[nH]c3ccccc23)c1OC

MAR-TRE-92684b97-10
0.321

View
COc1cc(CCNC(=O)c2cncnc2)ccc1F

MAR-TRE-8190bb11-95
0.319

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

MAR-TRE-e82e6c98-14
0.315

View
O=C(Cc1ccc(NC(=O)c2cncnc2)cc1)NCCO

MAR-TRE-4f781e27-12
0.314

View
COc1ccc2ccccc2c1CNC(=O)c1cncnc1

MAR-TRE-92684b97-96
0.312

View
COc1ccc(C(C)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-32
0.311

View
COCCOCc1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-66ac689e-88
0.310

View
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-69
0.309

View
COc1cc(CC(NC(=O)c2cncnc2)C(=O)O)ccc1O

MAR-TRE-66ac689e-87
0.309

View
COCc1nc2cc(NC(=O)c3cncnc3)ccc2o1

MAR-TRE-e82e6c98-38
0.309

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

MAR-TRE-be9ff7d2-86
0.308

View
COc1ccc(NC(C)=O)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-58
0.308

View
COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC

MAR-TRE-be9ff7d2-3
0.307

View
Cc1nc2cc(NC(=O)c3cncnc3)ccc2n1C(CO)CO

MAR-TRE-c317dd82-16
0.305

View
COC(=O)CNS(=O)(=O)c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-86
0.305

View
COc1ccc(CC(CO)CNC(=O)c2cncnc2)cc1O

MAR-TRE-8190bb11-68
0.305

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

MAR-TRE-be9ff7d2-64
0.304

View
COc1ccc(C(CC(=O)O)NC(=O)c2cncnc2)cc1OC

MAR-TRE-a9136c7b-49
0.304

View
COc1ccc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-8190bb11-78
0.303

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

MAR-TRE-799db12b-84
0.303

View
O=C(CNC(=O)c1cncnc1)NCc1ccncc1

MAR-TRE-e82e6c98-54
0.302

View
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-92684b97-25
0.302

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

MAR-TRE-8190bb11-7
0.301

View
COC(=O)Cc1cc2c(cc1NC(=O)c1cncnc1)OCCO2

MAR-TRE-c317dd82-90
0.301

View
COC(=O)C(Cc1c[nH]c2cc(F)ccc12)NC(=O)c1cncnc1

MAR-TRE-799db12b-12
0.300

View
COc1ccc(CC(CNC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-8190bb11-18
0.299

View
COc1cccc(C2(NC(=O)c3cncnc3)CCOCC2)c1F

MAR-TRE-a9136c7b-27
0.299

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

MAR-TRE-e82e6c98-80
0.299

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

MAR-TRE-be9ff7d2-20
0.299

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

MAR-TRE-66ac689e-57
0.299

View
O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1cncnc1

MAR-TRE-66ac689e-31
0.298

View
O=C(Nc1ccccc1CN1CCNC1=O)c1cncnc1

MAR-TRE-66ac689e-40
0.298

View
Cn1nccc1C(NC(=O)c1cncnc1)c1ccnn1C

MAR-TRE-be9ff7d2-47
0.298

View
COC(=O)C(Cc1c[nH]c2ccc(OC)cc12)NC(=O)c1cncnc1

MAR-TRE-c317dd82-38
0.297

View
O=C(Nc1ccc(CN2C(=O)CCCC2=O)cc1)c1cncnc1

MAR-TRE-9d18ae8c-58
0.297

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

MAR-TRE-66ac689e-51
0.297

View
COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1

MAR-TRE-a9136c7b-98
0.297

View
COc1ccc(C(NC(=O)c2cncnc2)C(=O)O)cc1F

MAR-TRE-799db12b-79
0.297

View
COc1cc(OC)c2c(c1)OCCC2NC(=O)c1cncnc1

MAR-TRE-be9ff7d2-62
0.296

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

MAR-TRE-be9ff7d2-73
0.296

View
COCCS(=O)(=O)Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-4
0.295

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

MAR-TRE-799db12b-28
0.295

View
O=C(Nc1ccccc1CN1C(=O)CNC1=O)c1cncnc1

MAR-TRE-66ac689e-24
0.295

View
COC(=O)c1sc(NC(=O)c2cncnc2)c(C(=O)OC)c1CN1CCOCC1

MAR-TRE-c317dd82-27
0.294

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

MAR-TRE-e82e6c98-41
0.294

View
COc1ccccc1C(NC(=O)c1cncnc1)c1ccccc1

MAR-TRE-9d18ae8c-99
0.293

View
COc1ccc(S(=O)(=O)NC(=O)c2cncnc2)cc1C(=O)O

MAR-TRE-799db12b-5
0.293

View
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cncnc3)cc2)c(OC)c1

MAR-TRE-a9136c7b-9
0.293

View
Cc1cccc2c(CC(NC(=O)c3cncnc3)C(=O)O)coc12

MAR-TRE-92684b97-8
0.293

View
CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.293

View
CC(=O)NCc1ccc(-c2nc(NC(=O)c3cncnc3)sc2C)s1

MAR-TRE-a9136c7b-30
0.293

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

MAR-TRE-e82e6c98-9
0.292

View
COCC[S+]([O-])Cc1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-47
0.292

View
O=C(NCc1ccnn1CCc1ccccc1)c1cncnc1

MAR-TRE-4f781e27-48
0.292

View
COc1ccc(Cc2nnc(NC(=O)c3cncnc3)s2)cc1

MAR-TRE-4f781e27-60
0.292

View
CCNC(=O)C[S+]([O-])c1cccc(NC(=O)c2cncnc2)c1

MAR-TRE-799db12b-43
0.292

View
CCOC(=O)C(NC(=O)c1cncnc1)c1ccc(OC)c(Br)c1

MAR-TRE-799db12b-78
0.292

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

MAR-TRE-e82e6c98-30
0.291

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

MAR-TRE-9d18ae8c-53
0.290

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

MAR-TRE-be9ff7d2-97
0.290

View
O=C(Nc1cccc(Cc2nn[nH]n2)c1)c1cncnc1

MAR-TRE-92684b97-55
0.290

View
CC(C)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-74
0.289

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cncnc1

MAR-TRE-8190bb11-100
0.289

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

MAR-TRE-e82e6c98-7
0.287

View
COc1ccc(C(NC(=O)c2cncnc2)c2ccco2)cc1

MAR-TRE-799db12b-31
0.287

View
COC(=O)C(Cc1c[nH]c2ccc(Br)cc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-26
0.287

View
COC(=O)C(Cc1coc2ccccc12)NC(=O)c1cncnc1

MAR-TRE-4f781e27-27
0.286

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

MAR-TRE-e82e6c98-1
0.286

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

MAR-TRE-c317dd82-91
0.286

View
CS(=O)(=O)NCc1ccccc1NC(=O)c1cncnc1

MAR-TRE-66ac689e-30
0.286

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

MAR-TRE-9d18ae8c-90
0.284

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

MAR-TRE-8190bb11-38
0.284

View
O=C(Nc1cccc(N2C(=O)CCNC2=O)c1)c1cncnc1

MAR-TRE-a9136c7b-42
0.284

View
O=C(Nc1cccc(S(=O)(=O)Nc2ncccn2)c1)c1cncnc1

MAR-TRE-66ac689e-76
0.284

View
CS(=O)(=O)c1ccnc(NC(=O)c2cncnc2)c1

MAR-TRE-e82e6c98-74
0.284

View
COc1ccc(C(NC(=O)c2cncnc2)c2ccccc2Cl)c(OC)c1

MAR-TRE-4f781e27-9
0.283

View
O=C(NCc1ccncc1)Nc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-799db12b-97
0.283

View
CC(C)(C)c1cc(NC(=O)c2cncnc2)n(C2CCS(=O)(=O)C2)n1

MAR-TRE-c317dd82-58
0.283

View
COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2cncnc2)cc1

MAR-TRE-799db12b-26
0.283

View
O=C(NCc1ccccc1Cn1cccn1)c1cncnc1

MAR-TRE-8190bb11-81
0.283

View
O=C(NCc1ccccc1Cn1cncn1)c1cncnc1

MAR-TRE-8190bb11-82
0.283

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

MAR-TRE-be9ff7d2-15
0.283

View
O=C(NC1COCC1n1ccnn1)c1cncnc1

MAR-TRE-be9ff7d2-22
0.283

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

MAR-TRE-be9ff7d2-40
0.283

View
Nc1ccccc1Cc1ccccc1NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-69
0.283

View
CCC(C)NC(=O)c1ccccc1NC(=O)c1cncnc1

MAR-TRE-799db12b-63
0.283

View
COc1ccc(C(NC(=O)c2cncnc2)c2ccc(OC)cc2OC)cc1

MAR-TRE-8190bb11-67
0.281

View
O=C(NC(Cc1coc2ccccc12)C(=O)O)c1cncnc1

MAR-TRE-92684b97-5
0.281

View
COc1ccccc1C(NC(=O)c1cncnc1)c1ccccn1

MAR-TRE-92684b97-84
0.281

View
O=C(NCc1cccc(NC(=O)c2ccncc2)c1)c1cncnc1

MAR-TRE-799db12b-2
0.281

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

MAR-TRE-799db12b-33
0.281

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

MAR-TRE-8190bb11-96
0.281

View

Discussion:

Contributor: Mark Davies, Treweren Consultants - Thu, 16 Jul 2020 22:12:45 +0000