Molecular Properties | |
SMILES: | COc1cc(CNC(=O)c2cncnc2)c2ccccc2n1 |
MW: | 294.11 |
Fraction sp3: | 0.12 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 77.0 |
cLogP: | 1.96 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
BAR-COM-4e090d3a-22
0.557
MAR-TRE-92684b97-53
0.500
MAR-TRE-92684b97-96
0.457
MAR-TRE-92684b97-54
0.443
MAR-TRE-a9136c7b-80
0.429
MAR-TRE-be9ff7d2-90
0.421
MAR-TRE-8190bb11-42
0.416
MAR-TRE-9d18ae8c-74
0.407
MAR-TRE-8190bb11-82
0.407
MAR-TRE-92684b97-78
0.405
MAR-TRE-799db12b-84
0.400
MAR-TRE-e82e6c98-91
0.398
MAR-TRE-799db12b-44
0.398
MAR-TRE-92684b97-82
0.393
MAR-TRE-799db12b-16
0.393
MAR-TRE-8190bb11-81
0.390
MAR-TRE-be9ff7d2-40
0.390
MAR-TRE-4f781e27-100
0.386
MAR-TRE-66ac689e-74
0.384
MAR-TRE-799db12b-33
0.384
MAR-TRE-92684b97-11
0.383
MAR-TRE-9d18ae8c-53
0.381
MAR-TRE-e82e6c98-57
0.380
MAR-TRE-9d18ae8c-52
0.379
MAR-TRE-e82e6c98-97
0.379
MAR-TRE-66ac689e-12
0.378
MAR-TRE-8190bb11-85
0.377
MAR-TRE-8190bb11-24
0.377
MAR-TRE-4f781e27-49
0.377
MAR-TRE-9d18ae8c-6
0.376
MAR-TRE-799db12b-89
0.376
MAR-TRE-e82e6c98-12
0.373
MAR-TRE-66ac689e-29
0.372
MAR-TRE-e82e6c98-5
0.372
MAR-TRE-e82e6c98-68
0.372
MAR-TRE-9d18ae8c-11
0.371
MAR-TRE-66ac689e-37
0.369
MAR-TRE-66ac689e-73
0.369
MAR-TRE-9d18ae8c-18
0.368
MAR-TRE-92684b97-64
0.368
MAR-TRE-a9136c7b-100
0.368
MAR-TRE-8190bb11-13
0.367
MAR-TRE-be9ff7d2-73
0.367
MAR-TRE-799db12b-65
0.367
MAR-TRE-c317dd82-55
0.366
MAR-TRE-e82e6c98-60
0.365
MAR-TRE-8190bb11-40
0.365
MAR-TRE-66ac689e-20
0.365
MAR-TRE-9d18ae8c-30
0.364
MAR-TRE-8190bb11-80
0.364
MAR-TRE-a9136c7b-78
0.364
MAR-TRE-66ac689e-47
0.364
MAR-TRE-66ac689e-69
0.363
MAR-TRE-4f781e27-28
0.361
MAR-TRE-be9ff7d2-17
0.361
MAR-TRE-799db12b-27
0.360
MAR-TRE-be9ff7d2-67
0.360
MAR-TRE-8190bb11-83
0.360
MAR-TRE-4f781e27-99
0.358
MAR-TRE-9d18ae8c-89
0.358
MAR-TRE-8190bb11-96
0.358
MAR-TRE-e82e6c98-23
0.358
MAR-TRE-799db12b-35
0.358
MAR-TRE-66ac689e-98
0.357
MAR-TRE-4f781e27-88
0.356
MAR-TRE-799db12b-7
0.356
MAR-TRE-8190bb11-31
0.356
MAR-TRE-a9136c7b-23
0.355
MAR-TRE-8190bb11-50
0.354
MAR-TRE-be9ff7d2-1
0.354
MAR-TRE-4f781e27-96
0.353
MAR-TRE-be9ff7d2-18
0.353
MAR-TRE-4f781e27-58
0.353
MAR-TRE-e82e6c98-35
0.353
MAR-TRE-8190bb11-34
0.352
MAR-TRE-9d18ae8c-46
0.352
MAR-TRE-9d18ae8c-54
0.352
MAR-TRE-799db12b-24
0.352
MAR-TRE-4f781e27-75
0.352
MAR-TRE-799db12b-59
0.352
MAR-TRE-799db12b-64
0.352
MAR-TRE-92684b97-14
0.349
MAR-TRE-92684b97-81
0.349
MAR-TRE-9d18ae8c-13
0.348
MAR-TRE-92684b97-74
0.346
MAR-TRE-be9ff7d2-49
0.346
MAR-TRE-be9ff7d2-11
0.346
MAR-TRE-66ac689e-23
0.346
MAR-TRE-e82e6c98-16
0.345
MAR-TRE-8190bb11-63
0.345
MAR-TRE-8190bb11-86
0.345
MAR-TRE-e82e6c98-14
0.345
MAR-TRE-4f781e27-23
0.344
MAR-TRE-66ac689e-1
0.344
MAR-TRE-e82e6c98-76
0.341
MAR-TRE-799db12b-41
0.341
MAR-TRE-8190bb11-38
0.341
MAR-TRE-e82e6c98-95
0.341
MAR-TRE-9d18ae8c-81
0.341
MAR-TRE-799db12b-87
0.341