Molecular Properties | |
SMILES: | COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3ccccc3)c2=O)cc1 |
MW: | 416.15 |
Fraction sp3: | 0.13 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 95.22 |
cLogP: | 2.25 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-8790589359 |
MolPort: | MolPort-003-591-938 |
Filter82_pyridinium
MAR-TRE-d0525fbf-25
0.831
MAR-TRE-b77b7921-57
0.810
MAR-TRE-04c86cea-67
0.810
MAR-TRE-d0525fbf-31
0.800
MAR-TRE-4b834d9a-81
0.756
MAR-TRE-74c6519b-62
0.753
MAR-TRE-d0525fbf-20
0.742
MAR-TRE-b77b7921-42
0.711
MAR-TRE-b77b7921-60
0.685
MAR-TRE-d0525fbf-15
0.677
MAR-TRE-04c86cea-30
0.656
MAR-TRE-b77b7921-58
0.655
MAR-TRE-74c6519b-87
0.653
MAR-TRE-4b834d9a-72
0.652
MAR-TRE-3e4e6814-98
0.641
MAR-TRE-74c6519b-74
0.633
MAR-TRE-7f7bb9f0-52
0.622
MAR-TRE-3e4e6814-48
0.615
MAR-TRE-4b834d9a-19
0.605
MAR-TRE-7f7bb9f0-77
0.598
MAR-TRE-3e4e6814-29
0.579
MAR-TRE-74c6519b-31
0.579
MAR-TRE-f6f5f473-48
0.578
MAR-TRE-74c6519b-28
0.574
MAR-TRE-d0525fbf-58
0.568
MAR-TRE-d0525fbf-59
0.568
MAR-TRE-d0525fbf-48
0.562
MAR-TRE-d0525fbf-62
0.558
MAR-TRE-b77b7921-65
0.554
MAR-TRE-f6f5f473-21
0.552
MAR-TRE-d0525fbf-56
0.551
MAR-TRE-f6f5f473-7
0.548
MAR-TRE-4b834d9a-52
0.547
MAR-TRE-4b834d9a-41
0.546
MAR-TRE-74c6519b-32
0.546
MAR-TRE-f6f5f473-18
0.540
MAR-TRE-d0525fbf-17
0.536
MAR-TRE-3e4e6814-32
0.536
MAR-TRE-04c86cea-2
0.536
MAR-TRE-7f7bb9f0-40
0.535
MAR-TRE-4b834d9a-50
0.531
MAR-TRE-74c6519b-21
0.530
MAR-TRE-d0525fbf-76
0.526
MAR-TRE-d0525fbf-47
0.526
MAR-TRE-74c6519b-40
0.525
MAR-TRE-04c86cea-42
0.525
MAR-TRE-3e4e6814-83
0.525
MAR-TRE-04c86cea-92
0.520
MAR-TRE-3e4e6814-11
0.515
MAR-TRE-d0525fbf-27
0.510
MAR-TRE-d0525fbf-60
0.510
MAR-TRE-74c6519b-15
0.510
MAR-TRE-74c6519b-33
0.510
MAR-TRE-3e4e6814-91
0.510
MAR-TRE-74c6519b-99
0.510
MAR-TRE-3e4e6814-40
0.505
MAR-TRE-04c86cea-43
0.505
MAR-TRE-74c6519b-37
0.505
MAR-TRE-4b834d9a-34
0.500
MAR-TRE-7f7bb9f0-24
0.500
MAR-TRE-f6f5f473-3
0.500
MAR-TRE-d0525fbf-42
0.500
MAR-TRE-f6f5f473-64
0.500
MAR-TRE-d0525fbf-1
0.500
MAR-TRE-f6f5f473-60
0.495
MAR-TRE-d0525fbf-29
0.495
MAR-TRE-b77b7921-46
0.495
MAR-TRE-9c797165-19
0.494
MAR-TRE-74c6519b-43
0.490
MAR-TRE-3e4e6814-15
0.490
MAR-TRE-b77b7921-36
0.490
MAR-TRE-d0525fbf-46
0.489
MAR-TRE-4b834d9a-28
0.485
MAR-TRE-74c6519b-84
0.485
MAR-TRE-04c86cea-22
0.485
MAR-TRE-04c86cea-23
0.485
MAR-TRE-b77b7921-25
0.480
MAR-TRE-d0525fbf-49
0.476
MAR-TRE-f6f5f473-5
0.476
MAR-TRE-3e4e6814-42
0.474
MAR-TRE-b77b7921-1
0.470
MAR-TRE-3e4e6814-30
0.470
MAR-TRE-d0525fbf-67
0.469
MAR-TRE-7f7bb9f0-10
0.463
MAR-TRE-74c6519b-80
0.463
MAR-TRE-b77b7921-45
0.462
MAR-TRE-d0525fbf-32
0.458
MAR-TRE-f6f5f473-57
0.458
MAR-TRE-d0525fbf-40
0.457
MAR-TRE-04c86cea-66
0.457
MAR-TRE-3e4e6814-99
0.456
MAR-TRE-3e4e6814-46
0.453
MAR-TRE-74c6519b-20
0.453
MAR-TRE-04c86cea-24
0.453
MAR-TRE-d0525fbf-13
0.453
MAR-TRE-04c86cea-3
0.452
MAR-TRE-74c6519b-65
0.449
MAR-TRE-d0525fbf-57
0.449
MAR-TRE-74c6519b-2
0.448
MAR-TRE-74c6519b-34
0.444