Molecular Properties | |
SMILES: | COc1ccc(C(NC(=O)c2cncnc2)c2nccn2C)cc1 |
MW: | 323.14 |
Fraction sp3: | 0.18 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 81.93 |
cLogP: | 1.74 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6338276548 |
MAR-TRE-66ac689e-85
0.754
MAR-TRE-66ac689e-56
0.731
MAR-TRE-8190bb11-89
0.731
MAR-TRE-799db12b-19
0.685
MAR-TRE-a9136c7b-35
0.630
MAR-TRE-799db12b-31
0.547
MAR-TRE-8190bb11-67
0.532
MAR-TRE-92684b97-1
0.532
MAR-TRE-a9136c7b-52
0.532
MAR-TRE-66ac689e-57
0.500
MAR-TRE-66ac689e-18
0.486
MAR-TRE-799db12b-47
0.480
MAR-TRE-799db12b-94
0.474
MAR-TRE-799db12b-46
0.474
MAR-TRE-92684b97-77
0.467
MAR-TRE-799db12b-50
0.462
MAR-TRE-799db12b-80
0.456
MAR-TRE-a9136c7b-69
0.451
MAR-TRE-a9136c7b-59
0.444
MAR-TRE-9d18ae8c-99
0.443
MAR-TRE-4f781e27-20
0.434
MAR-TRE-66ac689e-100
0.430
MAR-TRE-92684b97-12
0.430
MAR-TRE-be9ff7d2-47
0.425
MAR-TRE-9d18ae8c-67
0.423
MAR-TRE-66ac689e-82
0.420
MAR-TRE-4f781e27-9
0.419
MAR-TRE-66ac689e-93
0.418
MAR-TRE-8190bb11-93
0.417
MAR-TRE-66ac689e-58
0.413
MAR-TRE-92684b97-32
0.407
MAR-TRE-4f781e27-51
0.402
MAR-TRE-9d18ae8c-41
0.402
MAR-TRE-66ac689e-42
0.400
MAR-TRE-a9136c7b-93
0.398
MAR-TRE-a9136c7b-77
0.398
MAR-TRE-92684b97-92
0.395
MAR-TRE-92684b97-15
0.395
MAR-TRE-a9136c7b-98
0.395
MAR-TRE-be9ff7d2-3
0.392
MAR-TRE-92684b97-84
0.388
MAR-TRE-9d18ae8c-19
0.386
MAR-TRE-66ac689e-94
0.386
MAR-TRE-66ac689e-97
0.386
MAR-TRE-a9136c7b-70
0.386
MAR-TRE-4f781e27-56
0.381
MAR-TRE-66ac689e-64
0.381
MAR-TRE-92684b97-29
0.381
MAR-TRE-9d18ae8c-85
0.380
MAR-TRE-9d18ae8c-87
0.380
MAR-TRE-9d18ae8c-1
0.379
MAR-TRE-799db12b-79
0.378
MAR-TRE-9d18ae8c-60
0.376
MAR-TRE-a9136c7b-13
0.374
MAR-TRE-9d18ae8c-37
0.373
MAR-TRE-66ac689e-71
0.373
MAR-TRE-9d18ae8c-4
0.372
MAR-TRE-66ac689e-89
0.372
MAR-TRE-9d18ae8c-24
0.371
MAR-TRE-9d18ae8c-26
0.371
MAR-TRE-799db12b-84
0.370
MAR-TRE-66ac689e-95
0.370
MAR-TRE-be9ff7d2-64
0.369
MAR-TRE-a9136c7b-49
0.369
MAR-TRE-799db12b-78
0.368
MAR-TRE-92684b97-16
0.368
MAR-TRE-9d18ae8c-22
0.368
MAR-TRE-66ac689e-23
0.367
MAR-TRE-a9136c7b-26
0.367
MAR-TRE-4f781e27-14
0.366
MAR-TRE-e82e6c98-31
0.365
MAR-TRE-4f781e27-68
0.365
MAR-TRE-92684b97-80
0.362
MAR-TRE-799db12b-41
0.362
MAR-TRE-4f781e27-45
0.361
MAR-TRE-799db12b-32
0.361
MAR-TRE-be9ff7d2-6
0.361
MAR-TRE-8190bb11-10
0.361
MAR-TRE-799db12b-85
0.360
MAR-TRE-4f781e27-70
0.359
MAR-TRE-92684b97-63
0.359
MAR-TRE-9d18ae8c-59
0.359
MAR-TRE-e82e6c98-30
0.359
MAR-TRE-66ac689e-84
0.357
MAR-TRE-92684b97-18
0.356
MAR-TRE-c317dd82-97
0.356
MAR-TRE-66ac689e-87
0.356
MAR-TRE-8190bb11-70
0.356
MAR-TRE-c317dd82-48
0.355
MAR-TRE-92684b97-71
0.354
MAR-TRE-c317dd82-24
0.353
MAR-TRE-799db12b-58
0.352
MAR-TRE-4f781e27-60
0.352
MAR-TRE-a9136c7b-5
0.352
MAR-TRE-4f781e27-39
0.350
MAR-TRE-9d18ae8c-40
0.349
MAR-TRE-66ac689e-79
0.349
MAR-TRE-799db12b-55
0.349
MAR-TRE-66ac689e-80
0.349
MAR-TRE-92684b97-2
0.348