Molecular Properties | |
SMILES: | COc1ccc(OC)c(C(O)C(C)NC(=O)c2cncnc2)c1 |
MW: | 317.14 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 93.57 |
cLogP: | 1.35 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-e82e6c98-14
0.548
MAR-TRE-a9136c7b-98
0.507
MAR-TRE-be9ff7d2-86
0.461
MAR-TRE-8190bb11-67
0.456
MAR-TRE-4f781e27-9
0.451
MAR-TRE-799db12b-32
0.447
MAR-TRE-799db12b-79
0.429
MAR-TRE-92684b97-77
0.427
MAR-TRE-9d18ae8c-99
0.423
MAR-TRE-66ac689e-57
0.419
MAR-TRE-66ac689e-93
0.416
MAR-TRE-92684b97-92
0.410
MAR-TRE-66ac689e-18
0.408
MAR-TRE-a9136c7b-62
0.407
MAR-TRE-799db12b-47
0.403
MAR-TRE-a9136c7b-13
0.402
MAR-TRE-a9136c7b-49
0.400
MAR-TRE-66ac689e-97
0.400
MAR-TRE-a9136c7b-70
0.400
MAR-TRE-799db12b-78
0.398
MAR-TRE-799db12b-46
0.397
MAR-TRE-799db12b-94
0.397
MAR-TRE-4f781e27-56
0.395
MAR-TRE-a9136c7b-59
0.390
MAR-TRE-be9ff7d2-3
0.390
MAR-TRE-c317dd82-48
0.389
MAR-TRE-799db12b-85
0.388
MAR-TRE-92684b97-1
0.388
MAR-TRE-92684b97-32
0.388
MAR-TRE-799db12b-50
0.388
MAR-TRE-66ac689e-87
0.386
MAR-TRE-8190bb11-70
0.386
MAR-TRE-92684b97-84
0.386
MAR-TRE-4f781e27-40
0.385
MAR-TRE-799db12b-80
0.383
MAR-TRE-c317dd82-38
0.382
MAR-TRE-a9136c7b-69
0.381
MAR-TRE-4f781e27-20
0.381
MAR-TRE-799db12b-19
0.379
MAR-TRE-799db12b-31
0.378
MAR-TRE-92684b97-29
0.378
MAR-TRE-66ac689e-98
0.375
MAR-TRE-a9136c7b-46
0.373
MAR-TRE-9d18ae8c-86
0.372
MAR-TRE-799db12b-28
0.369
MAR-TRE-9d18ae8c-17
0.369
MAR-TRE-9d18ae8c-24
0.368
MAR-TRE-9d18ae8c-19
0.368
MAR-TRE-4f781e27-86
0.367
MAR-TRE-8190bb11-78
0.367
MAR-TRE-a9136c7b-78
0.365
MAR-TRE-be9ff7d2-49
0.364
MAR-TRE-92684b97-12
0.364
MAR-TRE-799db12b-55
0.362
MAR-TRE-9d18ae8c-97
0.362
MAR-TRE-c317dd82-42
0.361
MAR-TRE-8190bb11-91
0.360
MAR-TRE-be9ff7d2-7
0.360
MAR-TRE-799db12b-41
0.359
MAR-TRE-8190bb11-77
0.358
MAR-TRE-a9136c7b-91
0.358
MAR-TRE-e82e6c98-87
0.357
MAR-TRE-799db12b-87
0.357
MAR-TRE-8190bb11-38
0.357
MAR-TRE-8190bb11-5
0.355
MAR-TRE-66ac689e-27
0.354
MAR-TRE-8190bb11-58
0.354
MAR-TRE-799db12b-82
0.353
MAR-TRE-8190bb11-98
0.350
MAR-TRE-92684b97-71
0.350
MAR-TRE-66ac689e-95
0.350
MAR-TRE-a9136c7b-58
0.349
MAR-TRE-a9136c7b-9
0.348
MAR-TRE-66ac689e-23
0.346
MAR-TRE-66ac689e-80
0.346
MAR-TRE-66ac689e-79
0.346
MAR-TRE-66ac689e-72
0.346
MAR-TRE-4f781e27-14
0.346
MAR-TRE-9d18ae8c-80
0.345
MAR-TRE-92684b97-2
0.345
MAR-TRE-92684b97-68
0.345
MAR-TRE-9d18ae8c-87
0.342
MAR-TRE-9d18ae8c-85
0.342
MAR-TRE-92684b97-99
0.342
MAR-TRE-9d18ae8c-64
0.342
MAR-TRE-8190bb11-49
0.341
MAR-TRE-8190bb11-10
0.341
MAR-TRE-4f781e27-45
0.341
MAR-TRE-92684b97-73
0.341
MAR-TRE-9d18ae8c-90
0.341
MAR-TRE-8190bb11-26
0.341
MAR-TRE-9d18ae8c-60
0.341
MAR-TRE-8190bb11-18
0.341
MAR-TRE-92684b97-4
0.341
MAR-TRE-66ac689e-58
0.338
MAR-TRE-4f781e27-70
0.338
MAR-TRE-9d18ae8c-59
0.338
MAR-TRE-e82e6c98-30
0.338
MAR-TRE-66ac689e-3
0.338
MAR-TRE-8190bb11-97
0.338