Molecular Properties | |
SMILES: | COc1cc(Cn2c(=O)n(Cc3cccnc3)c(=O)c3ncccc32)cc(OC)c1 |
MW: | 404.15 |
Fraction sp3: | 0.18 |
HBA: | 8 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 88.24 |
cLogP: | 2.07 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
MolPort: | MolPort-003-122-291 |
Filter82_pyridinium
MAR-TRE-4b834d9a-34
0.743
MAR-TRE-7f7bb9f0-10
0.733
MAR-TRE-d0525fbf-59
0.720
MAR-TRE-3e4e6814-42
0.701
MAR-TRE-d0525fbf-46
0.701
MAR-TRE-04c86cea-50
0.699
MAR-TRE-d0525fbf-67
0.692
MAR-TRE-d0525fbf-18
0.671
MAR-TRE-b77b7921-49
0.662
MAR-TRE-b77b7921-33
0.650
MAR-TRE-04c86cea-26
0.630
MAR-TRE-3e4e6814-44
0.622
MAR-TRE-f6f5f473-11
0.619
MAR-TRE-b77b7921-32
0.602
MAR-TRE-b77b7921-41
0.602
MAR-TRE-d0525fbf-73
0.595
MAR-TRE-04c86cea-59
0.533
MAR-TRE-b77b7921-13
0.516
MAR-TRE-b77b7921-46
0.511
MAR-TRE-3e4e6814-99
0.506
MAR-TRE-04c86cea-8
0.505
MAR-TRE-b77b7921-45
0.505
MAR-TRE-d0525fbf-86
0.500
MAR-TRE-74c6519b-99
0.495
MAR-TRE-3e4e6814-83
0.495
MAR-TRE-3e4e6814-91
0.495
MAR-TRE-b77b7921-25
0.495
MAR-TRE-74c6519b-80
0.490
MAR-TRE-74c6519b-2
0.490
MAR-TRE-74c6519b-20
0.480
MAR-TRE-4b834d9a-80
0.477
MAR-TRE-3e4e6814-30
0.453
MAR-TRE-74c6519b-83
0.451
MAR-TRE-f6f5f473-49
0.451
MAR-TRE-74c6519b-94
0.444
MAR-TRE-f6f5f473-86
0.438
MAR-TRE-04c86cea-61
0.432
MAR-TRE-b77b7921-60
0.431
MAR-TRE-b77b7921-51
0.430
MAR-TRE-b77b7921-62
0.430
MAR-TRE-b77b7921-76
0.422
MAR-TRE-04c86cea-37
0.420
MAR-TRE-d0525fbf-20
0.417
MAR-TRE-b77b7921-82
0.410
MAR-TRE-74c6519b-87
0.410
MAR-TRE-9c797165-19
0.409
MAR-TRE-b77b7921-14
0.408
MAR-TRE-b77b7921-42
0.408
MAR-TRE-b77b7921-12
0.406
MAR-TRE-b77b7921-79
0.406
MAR-TRE-4b834d9a-19
0.402
MAR-TRE-d0525fbf-25
0.402
MAR-TRE-04c86cea-67
0.402
MAR-TRE-04c86cea-15
0.402
MAR-TRE-b77b7921-57
0.402
MAR-TRE-d0525fbf-15
0.400
MAR-TRE-74c6519b-62
0.400
MAR-TRE-d0525fbf-31
0.398
MAR-TRE-b77b7921-24
0.398
MAR-TRE-b77b7921-21
0.398
MAR-TRE-b77b7921-50
0.398
MAR-TRE-f6f5f473-48
0.394
MAR-TRE-04c86cea-98
0.392
MAR-TRE-3e4e6814-29
0.382
MAR-TRE-74c6519b-31
0.382
MAR-TRE-3e4e6814-77
0.381
MAR-TRE-b77b7921-36
0.381
MAR-TRE-f6f5f473-13
0.381
MAR-TRE-b77b7921-64
0.379
MAR-TRE-74c6519b-28
0.376
MAR-TRE-b77b7921-37
0.375
MAR-TRE-3e4e6814-32
0.373
MAR-TRE-74c6519b-22
0.370
MAR-TRE-04c86cea-18
0.369
MAR-TRE-74c6519b-89
0.369
MAR-TRE-b77b7921-86
0.368
MAR-TRE-3e4e6814-48
0.366
MAR-TRE-4b834d9a-52
0.366
MAR-TRE-74c6519b-74
0.366
MAR-TRE-74c6519b-33
0.365
MAR-TRE-f6f5f473-7
0.364
MAR-TRE-4b834d9a-81
0.364
MAR-TRE-74c6519b-38
0.364
MAR-TRE-d0525fbf-47
0.363
MAR-TRE-74c6519b-37
0.362
MAR-TRE-b77b7921-31
0.362
MAR-TRE-d0525fbf-56
0.362
MAR-TRE-f6f5f473-21
0.359
MAR-TRE-d0525fbf-58
0.359
MAR-TRE-04c86cea-30
0.359
MAR-TRE-d0525fbf-42
0.358
MAR-TRE-f6f5f473-3
0.358
MAR-TRE-b77b7921-65
0.358
MAR-TRE-7f7bb9f0-52
0.356
MAR-TRE-d0525fbf-19
0.356
MAR-TRE-3e4e6814-11
0.356
MAR-TRE-7f7bb9f0-24
0.356
MAR-TRE-d0525fbf-48
0.356
MAR-TRE-4b834d9a-41
0.356
MAR-TRE-74c6519b-32
0.356