Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)NCc1ccccc1 |
MW: | 406.11 |
Fraction sp3: | 0.14 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 85.99 |
cLogP: | 1.98 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-1896800598 |
MolPort: | MolPort-005-279-355 |
Filter82_pyridinium
MAR-TRE-b77b7921-6
0.800
MAR-TRE-04c86cea-66
0.800
MAR-TRE-d0525fbf-61
0.765
MAR-TRE-b77b7921-28
0.711
MAR-TRE-4b834d9a-52
0.709
MAR-TRE-b77b7921-1
0.709
MAR-TRE-b77b7921-46
0.701
MAR-TRE-04c86cea-2
0.637
MAR-TRE-f6f5f473-21
0.637
MAR-TRE-f6f5f473-5
0.617
MAR-TRE-4b834d9a-50
0.615
MAR-TRE-f6f5f473-15
0.613
MAR-TRE-f6f5f473-64
0.613
MAR-TRE-f6f5f473-60
0.604
MAR-TRE-74c6519b-84
0.594
MAR-TRE-f6f5f473-3
0.594
MAR-TRE-04c86cea-29
0.576
MAR-TRE-f6f5f473-57
0.576
MAR-TRE-04c86cea-3
0.573
MAR-TRE-74c6519b-1
0.573
MAR-TRE-04c86cea-92
0.568
MAR-TRE-74c6519b-2
0.567
MAR-TRE-b77b7921-45
0.567
MAR-TRE-d0525fbf-1
0.562
MAR-TRE-3e4e6814-11
0.562
MAR-TRE-f6f5f473-7
0.548
MAR-TRE-d0525fbf-60
0.525
MAR-TRE-b77b7921-25
0.525
MAR-TRE-74c6519b-40
0.525
MAR-TRE-4b834d9a-72
0.515
MAR-TRE-4b834d9a-28
0.515
MAR-TRE-d0525fbf-29
0.510
MAR-TRE-74c6519b-20
0.510
MAR-TRE-4b834d9a-81
0.500
MAR-TRE-74c6519b-4
0.495
MAR-TRE-04c86cea-30
0.490
MAR-TRE-b77b7921-82
0.485
MAR-TRE-b77b7921-58
0.485
MAR-TRE-4b834d9a-19
0.484
MAR-TRE-f6f5f473-18
0.481
MAR-TRE-b77b7921-60
0.476
MAR-TRE-4b834d9a-41
0.471
MAR-TRE-7f7bb9f0-77
0.455
MAR-TRE-b77b7921-13
0.455
MAR-TRE-3e4e6814-48
0.455
MAR-TRE-f6f5f473-94
0.453
MAR-TRE-3e4e6814-98
0.452
MAR-TRE-d0525fbf-73
0.452
MAR-TRE-d0525fbf-76
0.451
MAR-TRE-74c6519b-65
0.449
MAR-TRE-04c86cea-67
0.448
MAR-TRE-9c797165-19
0.446
MAR-TRE-d0525fbf-34
0.446
MAR-TRE-7f7bb9f0-52
0.446
MAR-TRE-d0525fbf-31
0.443
MAR-TRE-74c6519b-31
0.442
MAR-TRE-74c6519b-74
0.441
MAR-TRE-3e4e6814-99
0.440
MAR-TRE-04c86cea-42
0.439
MAR-TRE-d0525fbf-62
0.437
MAR-TRE-d0525fbf-47
0.437
MAR-TRE-74c6519b-28
0.437
MAR-TRE-d0525fbf-57
0.435
MAR-TRE-d0525fbf-25
0.434
MAR-TRE-b77b7921-57
0.434
MAR-TRE-3e4e6814-32
0.433
MAR-TRE-d0525fbf-58
0.433
MAR-TRE-04c86cea-8
0.433
MAR-TRE-3e4e6814-5
0.432
MAR-TRE-4b834d9a-23
0.431
MAR-TRE-d0525fbf-32
0.431
MAR-TRE-04c86cea-50
0.430
MAR-TRE-74c6519b-32
0.429
MAR-TRE-d0525fbf-48
0.429
MAR-TRE-3e4e6814-29
0.429
MAR-TRE-3e4e6814-91
0.426
MAR-TRE-3e4e6814-83
0.426
MAR-TRE-b77b7921-42
0.426
MAR-TRE-3e4e6814-73
0.426
MAR-TRE-f6f5f473-55
0.426
MAR-TRE-04c86cea-10
0.423
MAR-TRE-d0525fbf-20
0.422
MAR-TRE-74c6519b-37
0.421
MAR-TRE-04c86cea-43
0.421
MAR-TRE-7f7bb9f0-40
0.421
MAR-TRE-d0525fbf-56
0.421
MAR-TRE-3e4e6814-15
0.421
MAR-TRE-3e4e6814-40
0.421
MAR-TRE-74c6519b-62
0.418
MAR-TRE-f6f5f473-82
0.417
MAR-TRE-d0525fbf-42
0.417
MAR-TRE-04c86cea-99
0.417
MAR-TRE-3e4e6814-12
0.416
MAR-TRE-04c86cea-22
0.415
MAR-TRE-7f7bb9f0-24
0.415
MAR-TRE-b77b7921-65
0.414
MAR-TRE-74c6519b-99
0.414
MAR-TRE-3e4e6814-30
0.413
MAR-TRE-74c6519b-15
0.411
MAR-TRE-74c6519b-33
0.411