Molecular Properties | |
SMILES: | COc1cc(C)nc(CCNC(=O)c2cncnc2)n1 |
MW: | 273.12 |
Fraction sp3: | 0.31 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 89.89 |
cLogP: | 0.56 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-4f781e27-16
0.459
MAR-TRE-8190bb11-95
0.447
MAR-TRE-4f781e27-58
0.434
MAR-TRE-e82e6c98-75
0.432
MAR-TRE-e82e6c98-76
0.425
MAR-TRE-be9ff7d2-73
0.410
MAR-TRE-be9ff7d2-37
0.407
MAR-TRE-4f781e27-81
0.400
MAR-TRE-c317dd82-26
0.390
MAR-TRE-4f781e27-83
0.390
MAR-TRE-e82e6c98-29
0.385
MAR-TRE-66ac689e-59
0.382
MAR-TRE-4f781e27-82
0.381
MAR-TRE-be9ff7d2-5
0.379
MAR-TRE-be9ff7d2-49
0.373
MAR-TRE-e82e6c98-26
0.373
MAR-TRE-be9ff7d2-82
0.361
MAR-TRE-92684b97-67
0.361
MAR-TRE-4f781e27-85
0.360
MAR-TRE-799db12b-84
0.359
MAR-TRE-92684b97-11
0.359
MAR-TRE-92684b97-14
0.358
MAR-TRE-a9136c7b-78
0.357
MAR-TRE-be9ff7d2-11
0.355
MAR-TRE-e82e6c98-14
0.354
MAR-TRE-be9ff7d2-39
0.353
MAR-TRE-66ac689e-98
0.350
MAR-TRE-e82e6c98-51
0.349
MAR-TRE-e82e6c98-68
0.347
MAR-TRE-be9ff7d2-32
0.346
MAR-TRE-e82e6c98-85
0.345
MAR-TRE-e82e6c98-77
0.342
MAR-TRE-e82e6c98-47
0.342
MAR-TRE-c317dd82-70
0.341
MAR-TRE-e82e6c98-97
0.341
MAR-TRE-9d18ae8c-13
0.341
MAR-TRE-c317dd82-92
0.338
MAR-TRE-4f781e27-22
0.338
MAR-TRE-92684b97-53
0.337
MAR-TRE-92684b97-82
0.337
MAR-TRE-c8530538-69
0.337
MAR-TRE-4f781e27-23
0.337
MAR-TRE-be9ff7d2-41
0.333
MAR-TRE-e82e6c98-41
0.333
MAR-TRE-e82e6c98-50
0.333
MAR-TRE-8190bb11-85
0.333
MAR-TRE-8190bb11-96
0.333
MAR-TRE-799db12b-41
0.333
MAR-TRE-799db12b-87
0.333
MAR-TRE-4f781e27-49
0.333
MAR-TRE-be9ff7d2-15
0.333
MAR-TRE-be9ff7d2-67
0.333
MAR-TRE-a9136c7b-28
0.333
MAR-TRE-92684b97-54
0.333
MAR-TRE-92684b97-96
0.333
MAR-TRE-a9136c7b-100
0.329
MAR-TRE-8190bb11-33
0.329
MAR-TRE-a9136c7b-92
0.329
MAR-TRE-4f781e27-19
0.329
MAR-TRE-be9ff7d2-1
0.329
MAR-TRE-a9136c7b-5
0.326
MAR-TRE-a9136c7b-18
0.326
MAR-TRE-8190bb11-68
0.326
MAR-TRE-a9136c7b-80
0.326
MAR-TRE-8190bb11-39
0.326
MAR-TRE-92684b97-46
0.326
MAR-TRE-e82e6c98-91
0.325
MAR-TRE-66ac689e-35
0.325
MAR-TRE-8190bb11-40
0.325
MAR-TRE-e82e6c98-22
0.325
MAR-TRE-be9ff7d2-90
0.325
MAR-TRE-92684b97-78
0.324
MAR-TRE-c317dd82-48
0.324
MAR-TRE-92684b97-91
0.321
MAR-TRE-4f781e27-7
0.321
MAR-TRE-e82e6c98-16
0.321
MAR-TRE-9d18ae8c-48
0.321
MAR-TRE-c317dd82-35
0.321
MAR-TRE-be9ff7d2-19
0.321
MAR-TRE-be9ff7d2-98
0.321
MAR-TRE-66ac689e-12
0.321
MAR-TRE-8190bb11-69
0.321
MAR-TRE-66ac689e-23
0.321
MAR-TRE-66ac689e-57
0.321
MAR-TRE-92684b97-74
0.321
MAR-TRE-66ac689e-86
0.321
MAR-TRE-c317dd82-47
0.319
MAR-TRE-a9136c7b-23
0.319
MAR-TRE-be9ff7d2-95
0.318
MAR-TRE-8190bb11-18
0.318
MAR-TRE-c317dd82-37
0.318
MAR-TRE-8190bb11-38
0.318
MAR-TRE-8190bb11-49
0.317
MAR-TRE-e82e6c98-39
0.316
MAR-TRE-c317dd82-63
0.316
MAR-TRE-e82e6c98-23
0.316
MAR-TRE-4f781e27-99
0.316
MAR-TRE-8190bb11-24
0.316
MAR-TRE-e82e6c98-84
0.315
MAR-TRE-e82e6c98-92
0.315