Molecular Properties | |
SMILES: | COc1cc(C(C#N)NC(=O)c2cncnc2)cc(OC)c1OC |
MW: | 328.12 |
Fraction sp3: | 0.25 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 106.36 |
cLogP: | 1.5 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
cyanohydrin
N-C-Hal or cyano methyl
MAR-TRE-e82e6c98-43
0.607
MAR-TRE-a9136c7b-98
0.544
MAR-TRE-92684b97-63
0.531
MAR-TRE-4f781e27-70
0.531
MAR-TRE-9d18ae8c-87
0.530
MAR-TRE-799db12b-79
0.458
MAR-TRE-a9136c7b-48
0.457
MAR-TRE-799db12b-91
0.456
MAR-TRE-8190bb11-67
0.447
MAR-TRE-92684b97-99
0.443
MAR-TRE-be9ff7d2-86
0.432
MAR-TRE-9d18ae8c-99
0.432
MAR-TRE-a9136c7b-49
0.427
MAR-TRE-a9136c7b-70
0.427
MAR-TRE-4f781e27-14
0.425
MAR-TRE-799db12b-32
0.419
MAR-TRE-92684b97-77
0.417
MAR-TRE-799db12b-85
0.412
MAR-TRE-66ac689e-57
0.408
MAR-TRE-799db12b-55
0.405
MAR-TRE-799db12b-94
0.405
MAR-TRE-66ac689e-93
0.405
MAR-TRE-799db12b-78
0.405
MAR-TRE-66ac689e-18
0.397
MAR-TRE-92684b97-32
0.395
MAR-TRE-92684b97-1
0.395
MAR-TRE-92684b97-84
0.392
MAR-TRE-799db12b-28
0.392
MAR-TRE-66ac689e-87
0.392
MAR-TRE-799db12b-47
0.392
MAR-TRE-4f781e27-9
0.390
MAR-TRE-be9ff7d2-64
0.390
MAR-TRE-92684b97-17
0.389
MAR-TRE-799db12b-46
0.387
MAR-TRE-799db12b-31
0.385
MAR-TRE-9d18ae8c-85
0.384
MAR-TRE-92684b97-80
0.384
MAR-TRE-c317dd82-41
0.382
MAR-TRE-4f781e27-45
0.382
MAR-TRE-a9136c7b-91
0.382
MAR-TRE-8190bb11-10
0.382
MAR-TRE-9d18ae8c-60
0.380
MAR-TRE-c317dd82-48
0.377
MAR-TRE-799db12b-50
0.377
MAR-TRE-66ac689e-71
0.377
MAR-TRE-a9136c7b-13
0.376
MAR-TRE-66ac689e-95
0.373
MAR-TRE-799db12b-80
0.372
MAR-TRE-66ac689e-97
0.372
MAR-TRE-4f781e27-20
0.370
MAR-TRE-a9136c7b-69
0.370
MAR-TRE-799db12b-19
0.369
MAR-TRE-c317dd82-94
0.368
MAR-TRE-66ac689e-72
0.368
MAR-TRE-4f781e27-56
0.367
MAR-TRE-a9136c7b-46
0.362
MAR-TRE-a9136c7b-59
0.362
MAR-TRE-8190bb11-18
0.361
MAR-TRE-66ac689e-58
0.361
MAR-TRE-a9136c7b-92
0.360
MAR-TRE-799db12b-61
0.360
MAR-TRE-799db12b-96
0.360
MAR-TRE-8190bb11-54
0.360
MAR-TRE-66ac689e-84
0.359
MAR-TRE-9d18ae8c-4
0.358
MAR-TRE-8190bb11-71
0.356
MAR-TRE-8190bb11-78
0.355
MAR-TRE-4f781e27-40
0.355
MAR-TRE-4f781e27-86
0.355
MAR-TRE-92684b97-71
0.355
MAR-TRE-799db12b-77
0.354
MAR-TRE-a9136c7b-35
0.354
MAR-TRE-92684b97-12
0.353
MAR-TRE-be9ff7d2-47
0.352
MAR-TRE-be9ff7d2-49
0.351
MAR-TRE-8190bb11-28
0.351
MAR-TRE-8190bb11-59
0.351
MAR-TRE-92684b97-35
0.351
MAR-TRE-9d18ae8c-40
0.351
MAR-TRE-66ac689e-79
0.351
MAR-TRE-66ac689e-80
0.351
MAR-TRE-9d18ae8c-28
0.351
MAR-TRE-9d18ae8c-80
0.350
MAR-TRE-92684b97-2
0.349
MAR-TRE-e82e6c98-70
0.347
MAR-TRE-a9136c7b-66
0.347
MAR-TRE-8190bb11-11
0.347
MAR-TRE-66ac689e-100
0.346
MAR-TRE-e82e6c98-13
0.346
MAR-TRE-8190bb11-14
0.346
MAR-TRE-4f781e27-71
0.346
MAR-TRE-9d18ae8c-92
0.345
MAR-TRE-799db12b-12
0.345
MAR-TRE-e82e6c98-30
0.342
MAR-TRE-66ac689e-62
0.342
MAR-TRE-8190bb11-5
0.342
MAR-TRE-9d18ae8c-59
0.342
MAR-TRE-e82e6c98-71
0.342
MAR-TRE-4f781e27-24
0.342
MAR-TRE-66ac689e-3
0.342