Molecular Properties | |
SMILES: | Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccn3)c(=O)c3ncccc32)c1 |
MW: | 401.15 |
Fraction sp3: | 0.14 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 98.88 |
cLogP: | 1.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8609792099 |
MolPort: | MolPort-003-122-139 |
Filter82_pyridinium
MAR-TRE-04c86cea-42
0.773
MAR-TRE-3e4e6814-40
0.770
MAR-TRE-3e4e6814-15
0.770
MAR-TRE-3e4e6814-29
0.747
MAR-TRE-b77b7921-58
0.738
MAR-TRE-74c6519b-43
0.725
MAR-TRE-f6f5f473-3
0.722
MAR-TRE-d0525fbf-62
0.705
MAR-TRE-d0525fbf-49
0.688
MAR-TRE-d0525fbf-76
0.685
MAR-TRE-04c86cea-99
0.685
MAR-TRE-04c86cea-24
0.677
MAR-TRE-3e4e6814-46
0.642
MAR-TRE-04c86cea-22
0.634
MAR-TRE-74c6519b-34
0.629
MAR-TRE-f6f5f473-38
0.613
MAR-TRE-04c86cea-3
0.611
MAR-TRE-d0525fbf-34
0.607
MAR-TRE-f6f5f473-49
0.589
MAR-TRE-b77b7921-1
0.585
MAR-TRE-74c6519b-31
0.583
MAR-TRE-74c6519b-28
0.579
MAR-TRE-04c86cea-10
0.579
MAR-TRE-d0525fbf-58
0.573
MAR-TRE-3e4e6814-48
0.568
MAR-TRE-d0525fbf-48
0.567
MAR-TRE-74c6519b-1
0.561
MAR-TRE-74c6519b-4
0.561
MAR-TRE-b77b7921-60
0.554
MAR-TRE-4b834d9a-81
0.553
MAR-TRE-f6f5f473-64
0.551
MAR-TRE-74c6519b-84
0.550
MAR-TRE-f6f5f473-19
0.547
MAR-TRE-d0525fbf-56
0.540
MAR-TRE-74c6519b-62
0.534
MAR-TRE-3e4e6814-83
0.529
MAR-TRE-3e4e6814-91
0.529
MAR-TRE-74c6519b-87
0.529
MAR-TRE-f6f5f473-86
0.527
MAR-TRE-7f7bb9f0-52
0.526
MAR-TRE-74c6519b-74
0.520
MAR-TRE-74c6519b-33
0.515
MAR-TRE-3e4e6814-32
0.510
MAR-TRE-7f7bb9f0-40
0.510
MAR-TRE-74c6519b-37
0.510
MAR-TRE-04c86cea-67
0.510
MAR-TRE-d0525fbf-18
0.505
MAR-TRE-7f7bb9f0-77
0.505
MAR-TRE-b77b7921-82
0.505
MAR-TRE-74c6519b-99
0.500
MAR-TRE-d0525fbf-20
0.495
MAR-TRE-f6f5f473-5
0.495
MAR-TRE-04c86cea-30
0.495
MAR-TRE-f6f5f473-57
0.491
MAR-TRE-74c6519b-32
0.490
MAR-TRE-4b834d9a-72
0.490
MAR-TRE-b77b7921-65
0.486
MAR-TRE-74c6519b-15
0.485
MAR-TRE-d0525fbf-27
0.485
MAR-TRE-b77b7921-62
0.485
MAR-TRE-b77b7921-51
0.485
MAR-TRE-b77b7921-57
0.481
MAR-TRE-d0525fbf-25
0.481
MAR-TRE-b77b7921-76
0.479
MAR-TRE-d0525fbf-42
0.476
MAR-TRE-74c6519b-38
0.475
MAR-TRE-74c6519b-83
0.474
MAR-TRE-f6f5f473-60
0.472
MAR-TRE-d0525fbf-47
0.471
MAR-TRE-f6f5f473-10
0.470
MAR-TRE-b77b7921-86
0.469
MAR-TRE-3e4e6814-77
0.465
MAR-TRE-74c6519b-21
0.462
MAR-TRE-d0525fbf-31
0.462
MAR-TRE-7f7bb9f0-24
0.462
MAR-TRE-3e4e6814-11
0.462
MAR-TRE-4b834d9a-19
0.458
MAR-TRE-4b834d9a-41
0.448
MAR-TRE-4b834d9a-52
0.447
MAR-TRE-f6f5f473-18
0.444
MAR-TRE-f6f5f473-21
0.438
MAR-TRE-d0525fbf-17
0.438
MAR-TRE-9c797165-19
0.436
MAR-TRE-04c86cea-66
0.435
MAR-TRE-b77b7921-42
0.431
MAR-TRE-d0525fbf-29
0.430
MAR-TRE-3e4e6814-98
0.430
MAR-TRE-74c6519b-80
0.429
MAR-TRE-d0525fbf-15
0.423
MAR-TRE-04c86cea-23
0.421
MAR-TRE-d0525fbf-1
0.421
MAR-TRE-f6f5f473-7
0.417
JAG-UCB-ef2c0e8e-3
0.417
MAR-TRE-74c6519b-40
0.417
MAR-TRE-b77b7921-45
0.413
MAR-TRE-f6f5f473-59
0.413
MAR-TRE-d0525fbf-40
0.409
MAR-TRE-b77b7921-36
0.408
MAR-TRE-d0525fbf-61
0.407
MAR-TRE-f6f5f473-15
0.407