Molecular Properties | |
SMILES: | Cn1nccc1C(NC(=O)c1cncnc1)C(=O)OC(C)(C)C |
MW: | 317.15 |
Fraction sp3: | 0.4 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 99.0 |
cLogP: | 1.02 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
Ester
Long aliphatic chain
MAR-TRE-e82e6c98-30
0.661
MAR-TRE-be9ff7d2-47
0.554
MAR-TRE-a9136c7b-93
0.468
MAR-TRE-9d18ae8c-85
0.432
MAR-TRE-e82e6c98-100
0.403
MAR-TRE-4f781e27-40
0.403
MAR-TRE-4f781e27-14
0.397
MAR-TRE-8190bb11-10
0.392
MAR-TRE-66ac689e-71
0.388
MAR-TRE-be9ff7d2-86
0.388
MAR-TRE-92684b97-27
0.387
MAR-TRE-4f781e27-86
0.385
MAR-TRE-a9136c7b-70
0.383
MAR-TRE-92684b97-17
0.382
MAR-TRE-8190bb11-28
0.382
MAR-TRE-66ac689e-93
0.380
MAR-TRE-9d18ae8c-40
0.380
MAR-TRE-e82e6c98-70
0.378
MAR-TRE-799db12b-95
0.378
MAR-TRE-8190bb11-91
0.378
MAR-TRE-e82e6c98-31
0.378
MAR-TRE-92684b97-80
0.377
MAR-TRE-9d18ae8c-21
0.377
MAR-TRE-9d18ae8c-64
0.377
MAR-TRE-c317dd82-41
0.375
MAR-TRE-a9136c7b-91
0.375
MAR-TRE-799db12b-79
0.375
MAR-TRE-4f781e27-45
0.375
MAR-TRE-66ac689e-61
0.373
MAR-TRE-8190bb11-26
0.373
MAR-TRE-799db12b-61
0.372
MAR-TRE-66ac689e-84
0.370
MAR-TRE-8190bb11-71
0.368
MAR-TRE-92684b97-50
0.368
MAR-TRE-92684b97-56
0.368
MAR-TRE-92684b97-71
0.367
MAR-TRE-66ac689e-70
0.364
MAR-TRE-8190bb11-59
0.364
MAR-TRE-92684b97-35
0.364
MAR-TRE-92684b97-86
0.362
MAR-TRE-9d18ae8c-97
0.362
MAR-TRE-a9136c7b-77
0.361
MAR-TRE-a9136c7b-66
0.359
MAR-TRE-c317dd82-64
0.357
MAR-TRE-8190bb11-14
0.357
MAR-TRE-9d18ae8c-60
0.357
MAR-TRE-c317dd82-60
0.356
MAR-TRE-9d18ae8c-59
0.355
MAR-TRE-799db12b-23
0.354
MAR-TRE-799db12b-96
0.354
MAR-TRE-8190bb11-54
0.354
MAR-TRE-4f781e27-24
0.354
MAR-TRE-9d18ae8c-88
0.354
MAR-TRE-66ac689e-18
0.354
MAR-TRE-799db12b-50
0.354
MAR-TRE-9d18ae8c-17
0.353
MAR-TRE-66ac689e-60
0.352
MAR-TRE-c317dd82-48
0.351
MAR-TRE-66ac689e-95
0.350
MAR-TRE-a9136c7b-36
0.350
MAR-TRE-8190bb11-93
0.349
MAR-TRE-799db12b-78
0.349
MAR-TRE-4f781e27-39
0.346
MAR-TRE-66ac689e-57
0.346
MAR-TRE-9d18ae8c-28
0.346
MAR-TRE-799db12b-46
0.346
MAR-TRE-799db12b-55
0.346
MAR-TRE-66ac689e-80
0.346
MAR-TRE-c317dd82-94
0.346
MAR-TRE-8190bb11-11
0.342
MAR-TRE-e82e6c98-13
0.341
MAR-TRE-66ac689e-81
0.341
MAR-TRE-66ac689e-100
0.341
MAR-TRE-92684b97-85
0.341
MAR-TRE-66ac689e-52
0.341
MAR-TRE-4f781e27-27
0.341
MAR-TRE-66ac689e-58
0.338
MAR-TRE-92684b97-77
0.338
MAR-TRE-e82e6c98-71
0.338
MAR-TRE-66ac689e-48
0.337
MAR-TRE-a9136c7b-55
0.337
MAR-TRE-66ac689e-85
0.337
MAR-TRE-9d18ae8c-8
0.337
MAR-TRE-be9ff7d2-93
0.337
MAR-TRE-c317dd82-97
0.337
MAR-TRE-e82e6c98-46
0.337
MAR-TRE-799db12b-28
0.337
MAR-TRE-92684b97-5
0.337
MAR-TRE-e82e6c98-10
0.337
MAR-TRE-799db12b-19
0.333
MAR-TRE-66ac689e-97
0.333
MAR-TRE-a9136c7b-35
0.333
MAR-TRE-a9136c7b-49
0.333
MAR-TRE-a9136c7b-58
0.333
MAR-TRE-a9136c7b-69
0.333
MAR-TRE-799db12b-47
0.333
MAR-TRE-799db12b-80
0.333
MAR-TRE-66ac689e-82
0.333
MAR-TRE-8190bb11-25
0.333
MAR-TRE-8190bb11-90
0.333