Molecular Properties | |
SMILES: | COc1ccc2[nH]cc(C(C)CNC(=O)c3cncnc3)c2c1 |
MW: | 310.14 |
Fraction sp3: | 0.24 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 79.9 |
cLogP: | 2.5 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
MAR-TRE-be9ff7d2-73
0.524
MAR-TRE-c317dd82-38
0.483
MAR-TRE-e82e6c98-14
0.452
MAR-TRE-66ac689e-98
0.434
MAR-TRE-799db12b-87
0.430
MAR-TRE-be9ff7d2-49
0.425
MAR-TRE-a9136c7b-78
0.420
MAR-TRE-9d18ae8c-91
0.418
MAR-TRE-92684b97-10
0.410
MAR-TRE-799db12b-84
0.393
MAR-TRE-85681e92-20
0.391
MAR-TRE-a9136c7b-5
0.387
MAR-TRE-92684b97-14
0.375
MAR-TRE-85681e92-12
0.370
MAR-TRE-8190bb11-18
0.366
MAR-TRE-66ac689e-52
0.366
MAR-UCB-195bc32d-21
0.365
ALE-ACE-2610ee4d-1
0.365
JOH-MSK-35a8745a-1
0.365
JOH-MSK-ec639444-1
0.364
MAR-TRE-be9ff7d2-64
0.360
MAR-TRE-8190bb11-68
0.359
MAR-TRE-9d18ae8c-13
0.359
MAR-TRE-92684b97-92
0.355
MAR-TRE-8190bb11-76
0.355
MAR-TRE-e82e6c98-76
0.353
MAR-TRE-a9136c7b-98
0.352
MAR-TRE-8190bb11-77
0.352
MAR-TRE-8190bb11-38
0.352
MAR-TRE-92684b97-73
0.352
MAR-TRE-4f781e27-26
0.351
MAR-TRE-e82e6c98-56
0.348
MAR-TRE-4f781e27-96
0.348
MAR-TRE-92684b97-67
0.348
MAR-TRE-e82e6c98-77
0.345
MAR-TRE-be9ff7d2-43
0.345
MAR-TRE-92684b97-46
0.344
MAR-TRE-66ac689e-69
0.344
MAR-TRE-66ac689e-57
0.341
MAR-TRE-92684b97-91
0.341
MAR-TRE-4f781e27-84
0.337
MAR-TRE-4f781e27-16
0.337
MAR-TRE-be9ff7d2-5
0.337
MAR-TRE-8190bb11-67
0.333
MAR-TRE-66ac689e-18
0.333
MAR-TRE-4f781e27-36
0.333
MAR-TRE-4f781e27-69
0.333
MAR-TRE-92684b97-75
0.333
MAR-TRE-92684b97-77
0.333
MAR-TRE-c317dd82-56
0.330
MAR-TRE-8190bb11-95
0.330
MAR-TRE-92684b97-47
0.330
MAR-TRE-66ac689e-97
0.330
MAR-TRE-8190bb11-25
0.330
MAR-TRE-799db12b-47
0.330
MAR-TRE-92684b97-72
0.330
MAR-TRE-92684b97-88
0.330
MAR-TRE-4f781e27-56
0.326
MAR-TRE-92684b97-29
0.326
MAR-TRE-799db12b-46
0.326
MAR-TRE-be9ff7d2-98
0.326
MAR-TRE-799db12b-94
0.326
MAR-TRE-66ac689e-93
0.326
DAR-DIA-eace69ff-35
0.325
MAR-TRE-799db12b-12
0.323
MAR-TRE-be9ff7d2-95
0.323
MAR-TRE-92684b97-4
0.323
MAR-TRE-a9136c7b-59
0.323
MAR-TRE-9d18ae8c-90
0.323
MAR-TRE-8190bb11-85
0.321
MAR-TRE-be9ff7d2-10
0.320
MAR-TRE-4f781e27-9
0.320
MAR-TRE-9d18ae8c-19
0.320
MAR-TRE-9d18ae8c-24
0.320
MAR-TRE-8190bb11-70
0.319
MAR-TRE-9d18ae8c-54
0.319
MAR-TRE-799db12b-50
0.319
MAR-TRE-8190bb11-58
0.319
MAR-TRE-4f781e27-6
0.316
MAR-TRE-a9136c7b-69
0.316
MAR-TRE-4f781e27-20
0.316
MAR-TRE-4f781e27-83
0.316
MAR-TRE-a9136c7b-49
0.315
MAR-TRE-799db12b-80
0.315
MAR-TRE-4f781e27-37
0.315
MAR-TRE-be9ff7d2-90
0.314
MAR-TRE-a9136c7b-90
0.312
MAR-TRE-799db12b-16
0.312
MAR-TRE-799db12b-31
0.312
MAR-TRE-4f781e27-35
0.312
MAR-TRE-92684b97-82
0.312
MAR-TRE-e82e6c98-16
0.311
MAR-TRE-799db12b-10
0.311
MAR-TRE-9d18ae8c-48
0.311
MAR-TRE-66ac689e-23
0.310
MAR-TRE-4f781e27-82
0.309
MAR-TRE-9d18ae8c-86
0.309
MAR-TRE-4f781e27-81
0.309
MAR-TRE-92684b97-96
0.309
MAR-TRE-e82e6c98-12
0.308