Molecular Properties | |
SMILES: | O=c1c2ncccc2n(Cc2ccccc2)c(=O)n1Cc1ccc2c(c1)OCO2 |
MW: | 387.12 |
Fraction sp3: | 0.14 |
HBA: | 7 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 75.35 |
cLogP: | 2.38 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9772975690 |
MolPort: | MolPort-003-108-076 |
Filter82_pyridinium
MAR-TRE-b77b7921-14
0.797
MAR-TRE-b77b7921-79
0.780
MAR-TRE-04c86cea-37
0.780
MAR-TRE-b77b7921-12
0.759
MAR-TRE-b77b7921-64
0.759
MAR-TRE-04c86cea-98
0.738
MAR-TRE-b77b7921-37
0.729
MAR-TRE-b77b7921-56
0.701
MAR-TRE-d0525fbf-19
0.699
MAR-TRE-f6f5f473-13
0.693
MAR-TRE-74c6519b-22
0.689
MAR-TRE-f6f5f473-32
0.681
MAR-TRE-d0525fbf-40
0.644
MAR-TRE-d0525fbf-13
0.637
MAR-TRE-3e4e6814-38
0.633
MAR-TRE-d0525fbf-57
0.630
MAR-TRE-b77b7921-94
0.622
MAR-TRE-b77b7921-38
0.616
MAR-TRE-3e4e6814-99
0.595
MAR-TRE-04c86cea-50
0.580
MAR-TRE-04c86cea-28
0.577
MAR-TRE-4b834d9a-34
0.565
MAR-TRE-3e4e6814-30
0.511
MAR-TRE-d0525fbf-86
0.494
MAR-TRE-74c6519b-83
0.478
MAR-TRE-4b834d9a-80
0.473
MAR-TRE-b77b7921-49
0.467
MAR-TRE-b77b7921-33
0.462
MAR-TRE-d0525fbf-59
0.462
MAR-TRE-b77b7921-32
0.457
MAR-TRE-b77b7921-62
0.457
MAR-TRE-04c86cea-92
0.455
MAR-TRE-3e4e6814-42
0.452
MAR-TRE-d0525fbf-46
0.452
MAR-TRE-f6f5f473-86
0.451
MAR-TRE-b77b7921-76
0.451
MAR-TRE-4b834d9a-50
0.449
MAR-TRE-f6f5f473-7
0.448
MAR-TRE-f6f5f473-49
0.447
MAR-TRE-d0525fbf-67
0.447
MAR-TRE-b77b7921-51
0.442
MAR-TRE-74c6519b-94
0.441
MAR-TRE-7f7bb9f0-10
0.441
MAR-TRE-04c86cea-2
0.440
MAR-TRE-f6f5f473-21
0.440
MAR-TRE-04c86cea-30
0.440
MAR-TRE-4b834d9a-28
0.437
MAR-TRE-4b834d9a-41
0.436
MAR-TRE-4b834d9a-72
0.434
MAR-TRE-04c86cea-26
0.432
MAR-TRE-d0525fbf-16
0.432
MAR-TRE-b77b7921-41
0.427
MAR-TRE-3e4e6814-44
0.427
MAR-TRE-d0525fbf-18
0.417
MAR-TRE-b77b7921-60
0.415
MAR-TRE-f6f5f473-11
0.414
MAR-TRE-b77b7921-50
0.410
MAR-TRE-3e4e6814-77
0.408
MAR-TRE-4b834d9a-52
0.406
MAR-TRE-f6f5f473-18
0.406
MAR-TRE-f6f5f473-48
0.405
MAR-TRE-4b834d9a-81
0.404
MAR-TRE-b77b7921-82
0.394
MAR-TRE-9c797165-19
0.391
MAR-TRE-b77b7921-46
0.388
MAR-TRE-4b834d9a-19
0.385
MAR-TRE-d0525fbf-73
0.383
MAR-TRE-b77b7921-86
0.381
MAR-TRE-74c6519b-89
0.381
MAR-TRE-04c86cea-23
0.381
MAR-TRE-d0525fbf-39
0.381
MAR-TRE-b77b7921-36
0.380
MAR-TRE-b77b7921-25
0.377
MAR-TRE-04c86cea-15
0.374
MAR-TRE-b77b7921-24
0.370
MAR-TRE-74c6519b-31
0.368
MAR-TRE-74c6519b-20
0.367
JOH-UNI-e19b918c-9
0.366
MAR-TRE-b77b7921-1
0.365
MAR-TRE-74c6519b-40
0.364
MAR-TRE-d0525fbf-60
0.364
MAR-TRE-d0525fbf-29
0.364
MAR-TRE-74c6519b-38
0.363
JOH-UNI-e19b918c-11
0.362
MAR-TRE-b77b7921-31
0.361
MAR-TRE-f6f5f473-10
0.359
MAR-TRE-f6f5f473-19
0.359
MAR-TRE-3e4e6814-32
0.358
MAR-TRE-d0525fbf-17
0.358
MAR-TRE-b77b7921-21
0.358
MAR-TRE-74c6519b-65
0.356
MAR-TRE-74c6519b-32
0.355
JOH-UNI-e19b918c-8
0.353
MAR-TRE-b77b7921-13
0.352
MAR-TRE-74c6519b-74
0.352
MAR-TRE-d0525fbf-20
0.351
MAR-TRE-b77b7921-58
0.350
MAR-TRE-74c6519b-28
0.349
MAR-TRE-d0525fbf-47
0.349
MAR-TRE-b77b7921-57
0.349