Molecular Properties | |
SMILES: | COc1ccc(CCn2c(=O)c3ncccc3n(CC(N)=O)c2=O)cc1OC |
MW: | 384.14 |
Fraction sp3: | 0.26 |
HBA: | 8 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 118.44 |
cLogP: | 0.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-3661309016 |
MolPort: | MolPort-003-592-246 |
Filter82_pyridinium
MAR-TRE-d0525fbf-24
0.768
MAR-TRE-04c86cea-18
0.655
MAR-TRE-b77b7921-21
0.652
MAR-TRE-b77b7921-31
0.640
MAR-TRE-04c86cea-15
0.640
MAR-TRE-b77b7921-24
0.633
MAR-TRE-9c797165-19
0.512
MAR-TRE-3e4e6814-98
0.495
MAR-TRE-74c6519b-65
0.495
MAR-TRE-3e4e6814-24
0.494
MAR-TRE-d0525fbf-34
0.494
MAR-TRE-d0525fbf-73
0.483
MAR-TRE-b77b7921-65
0.480
MAR-TRE-d0525fbf-19
0.458
MAR-TRE-3e4e6814-44
0.447
MAR-TRE-74c6519b-89
0.426
MAR-TRE-74c6519b-62
0.415
MAR-TRE-4b834d9a-19
0.404
MAR-TRE-b77b7921-57
0.404
MAR-TRE-d0525fbf-15
0.402
MAR-TRE-b77b7921-82
0.398
MAR-TRE-b77b7921-42
0.396
MAR-TRE-d0525fbf-20
0.393
MAR-TRE-d0525fbf-25
0.390
MAR-TRE-04c86cea-67
0.390
MAR-TRE-d0525fbf-58
0.388
MAR-TRE-3e4e6814-32
0.388
MAR-TRE-d0525fbf-31
0.387
MAR-TRE-74c6519b-87
0.385
MAR-TRE-3e4e6814-11
0.385
MAR-TRE-74c6519b-31
0.385
MAR-TRE-b77b7921-36
0.384
MAR-TRE-4b834d9a-52
0.382
MAR-TRE-74c6519b-74
0.382
MAR-TRE-b77b7921-1
0.382
MAR-TRE-74c6519b-45
0.381
MAR-TRE-74c6519b-33
0.381
MAR-TRE-74c6519b-40
0.381
MAR-TRE-04c86cea-3
0.381
MAR-TRE-b77b7921-60
0.380
MAR-TRE-74c6519b-28
0.379
MAR-TRE-74c6519b-37
0.377
MAR-TRE-f6f5f473-19
0.376
MAR-TRE-d0525fbf-17
0.375
MAR-TRE-d0525fbf-59
0.375
MAR-TRE-f6f5f473-21
0.375
MAR-TRE-b77b7921-48
0.374
MAR-TRE-d0525fbf-42
0.374
MAR-TRE-74c6519b-21
0.374
MAR-TRE-7f7bb9f0-24
0.371
MAR-TRE-d0525fbf-1
0.371
MAR-TRE-3e4e6814-29
0.371
MAR-TRE-74c6519b-32
0.371
MAR-TRE-7f7bb9f0-10
0.371
MAR-TRE-04c86cea-42
0.370
MAR-TRE-d0525fbf-70
0.370
MAR-TRE-3e4e6814-48
0.369
MAR-TRE-4b834d9a-50
0.369
MAR-TRE-d0525fbf-27
0.368
MAR-TRE-d0525fbf-29
0.368
MAR-TRE-d0525fbf-60
0.368
MAR-TRE-74c6519b-1
0.368
MAR-TRE-74c6519b-15
0.368
MAR-TRE-d0525fbf-46
0.367
MAR-TRE-3e4e6814-42
0.367
MAR-TRE-f6f5f473-7
0.366
MAR-TRE-4b834d9a-81
0.366
MAR-TRE-d0525fbf-47
0.365
MAR-TRE-b77b7921-46
0.365
MAR-TRE-3e4e6814-40
0.364
MAR-TRE-4b834d9a-68
0.364
MAR-TRE-d0525fbf-56
0.364
MAR-TRE-b77b7921-45
0.364
MAR-TRE-d0525fbf-18
0.364
MAR-TRE-d0525fbf-67
0.364
MAR-TRE-04c86cea-2
0.362
MAR-TRE-04c86cea-92
0.362
MAR-TRE-d0525fbf-40
0.361
MAR-TRE-04c86cea-66
0.361
MAR-TRE-04c86cea-99
0.361
MAR-TRE-4b834d9a-34
0.361
MAR-TRE-f6f5f473-48
0.360
MAR-TRE-7f7bb9f0-52
0.359
MAR-TRE-4b834d9a-41
0.358
MAR-TRE-d0525fbf-48
0.358
MAR-TRE-04c86cea-23
0.358
MAR-TRE-04c86cea-22
0.358
MAR-TRE-d0525fbf-13
0.358
MAR-TRE-3e4e6814-83
0.358
MAR-TRE-04c86cea-24
0.358
MAR-TRE-7f7bb9f0-77
0.356
MAR-TRE-b77b7921-13
0.356
MAR-TRE-74c6519b-4
0.355
MAR-TRE-d0525fbf-57
0.355
MAR-TRE-b77b7921-58
0.353
MAR-TRE-04c86cea-10
0.352
MAR-TRE-f6f5f473-38
0.352
MAR-TRE-7f7bb9f0-40
0.352
MAR-TRE-74c6519b-2
0.352
MAR-TRE-04c86cea-43
0.352