Molecular Properties | |
SMILES: | COc1ccc(C(C#N)NC(=O)c2cncnc2)c(OC)c1 |
MW: | 298.11 |
Fraction sp3: | 0.2 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 97.13 |
cLogP: | 1.49 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
cyanohydrin
N-C-Hal or cyano methyl
MAR-TRE-8190bb11-67
0.614
MAR-TRE-4f781e27-9
0.560
MAR-TRE-be9ff7d2-3
0.544
MAR-TRE-a9136c7b-48
0.544
MAR-TRE-92684b97-99
0.529
MAR-TRE-be9ff7d2-64
0.507
MAR-TRE-9d18ae8c-87
0.465
MAR-TRE-e82e6c98-43
0.464
MAR-TRE-4f781e27-70
0.464
MAR-TRE-92684b97-63
0.464
MAR-TRE-799db12b-91
0.457
MAR-TRE-66ac689e-57
0.451
MAR-TRE-92684b97-77
0.438
MAR-TRE-66ac689e-18
0.438
MAR-TRE-799db12b-50
0.434
MAR-TRE-799db12b-47
0.432
MAR-TRE-92684b97-32
0.432
MAR-TRE-799db12b-94
0.427
MAR-TRE-799db12b-46
0.427
MAR-TRE-66ac689e-93
0.427
MAR-TRE-e82e6c98-14
0.423
MAR-TRE-799db12b-79
0.421
MAR-TRE-be9ff7d2-86
0.416
MAR-TRE-9d18ae8c-99
0.416
MAR-TRE-799db12b-85
0.415
MAR-TRE-66ac689e-97
0.410
MAR-TRE-799db12b-80
0.410
MAR-TRE-4f781e27-14
0.408
MAR-TRE-a9136c7b-69
0.407
MAR-TRE-799db12b-41
0.405
MAR-TRE-799db12b-31
0.405
MAR-TRE-4f781e27-56
0.405
MAR-TRE-a9136c7b-91
0.403
MAR-TRE-799db12b-32
0.403
MAR-TRE-92684b97-92
0.402
MAR-TRE-a9136c7b-59
0.400
MAR-TRE-92684b97-1
0.398
MAR-TRE-66ac689e-87
0.395
MAR-TRE-799db12b-28
0.395
MAR-TRE-8190bb11-70
0.395
MAR-TRE-a9136c7b-49
0.392
MAR-TRE-a9136c7b-70
0.392
MAR-TRE-66ac689e-23
0.392
MAR-TRE-c317dd82-38
0.391
MAR-TRE-799db12b-78
0.390
MAR-TRE-4f781e27-20
0.390
MAR-TRE-a9136c7b-9
0.388
MAR-TRE-8190bb11-77
0.385
MAR-TRE-a9136c7b-46
0.383
MAR-TRE-8190bb11-38
0.383
MAR-TRE-9d18ae8c-86
0.381
MAR-TRE-c317dd82-48
0.380
MAR-TRE-92684b97-84
0.378
MAR-TRE-4f781e27-86
0.377
MAR-TRE-4f781e27-40
0.377
MAR-TRE-9d18ae8c-19
0.376
MAR-TRE-9d18ae8c-24
0.376
MAR-TRE-92684b97-17
0.373
MAR-TRE-92684b97-12
0.372
MAR-TRE-799db12b-19
0.372
MAR-TRE-799db12b-55
0.372
MAR-TRE-92684b97-29
0.370
MAR-TRE-a9136c7b-66
0.368
MAR-TRE-66ac689e-98
0.367
MAR-TRE-799db12b-87
0.366
MAR-TRE-9d18ae8c-60
0.366
MAR-TRE-9d18ae8c-90
0.366
MAR-TRE-92684b97-93
0.365
MAR-TRE-a9136c7b-13
0.364
MAR-TRE-66ac689e-71
0.362
MAR-TRE-8190bb11-58
0.362
MAR-TRE-799db12b-5
0.362
MAR-TRE-be9ff7d2-62
0.360
MAR-TRE-8190bb11-78
0.359
MAR-TRE-799db12b-84
0.359
MAR-TRE-92684b97-14
0.358
MAR-TRE-a9136c7b-78
0.357
MAR-TRE-9d18ae8c-13
0.357
MAR-TRE-be9ff7d2-49
0.355
MAR-TRE-66ac689e-79
0.354
MAR-TRE-4f781e27-35
0.354
MAR-TRE-92684b97-2
0.353
MAR-TRE-be9ff7d2-7
0.352
MAR-TRE-8190bb11-91
0.351
MAR-TRE-9d18ae8c-85
0.351
MAR-TRE-66ac689e-81
0.350
MAR-TRE-8190bb11-10
0.350
MAR-TRE-4f781e27-45
0.350
MAR-TRE-92684b97-73
0.349
MAR-TRE-92684b97-4
0.349
MAR-TRE-a9136c7b-92
0.346
MAR-TRE-92684b97-9
0.346
MAR-TRE-e82e6c98-58
0.346
MAR-TRE-c317dd82-14
0.345
MAR-TRE-be9ff7d2-73
0.345
MAR-TRE-92684b97-50
0.342
MAR-TRE-92684b97-27
0.342
MAR-TRE-66ac689e-95
0.342
MAR-TRE-92684b97-71
0.342
MAR-TRE-a9136c7b-36
0.342