Molecular Properties | |
SMILES: | Cc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21 |
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-3702190213 |
MolPort: | MolPort-003-122-323 |
Filter82_pyridinium
MAR-TRE-74c6519b-37
0.776
MAR-TRE-d0525fbf-47
0.771
MAR-TRE-74c6519b-15
0.765
MAR-TRE-74c6519b-33
0.765
MAR-TRE-74c6519b-32
0.753
MAR-TRE-d0525fbf-42
0.747
MAR-TRE-d0525fbf-27
0.724
MAR-TRE-f6f5f473-5
0.716
MAR-TRE-7f7bb9f0-24
0.713
MAR-TRE-74c6519b-28
0.690
MAR-TRE-4b834d9a-81
0.682
MAR-TRE-3e4e6814-48
0.678
MAR-TRE-d0525fbf-56
0.678
MAR-TRE-74c6519b-31
0.674
MAR-TRE-3e4e6814-29
0.674
MAR-TRE-74c6519b-74
0.659
MAR-TRE-7f7bb9f0-52
0.648
MAR-TRE-d0525fbf-58
0.644
MAR-TRE-7f7bb9f0-77
0.640
MAR-TRE-d0525fbf-48
0.637
MAR-TRE-9c797165-19
0.630
MAR-TRE-7f7bb9f0-40
0.624
MAR-TRE-4b834d9a-52
0.622
MAR-TRE-3e4e6814-11
0.620
MAR-TRE-b77b7921-42
0.611
MAR-TRE-4b834d9a-41
0.602
MAR-TRE-74c6519b-80
0.602
MAR-TRE-74c6519b-21
0.600
MAR-TRE-d0525fbf-29
0.596
MAR-TRE-04c86cea-24
0.594
MAR-TRE-d0525fbf-17
0.591
MAR-TRE-74c6519b-94
0.586
MAR-TRE-d0525fbf-1
0.585
MAR-TRE-04c86cea-99
0.583
MAR-TRE-74c6519b-34
0.582
MAR-TRE-b77b7921-36
0.578
MAR-TRE-04c86cea-22
0.568
MAR-TRE-f6f5f473-57
0.566
MAR-TRE-d0525fbf-15
0.566
MAR-TRE-f6f5f473-18
0.561
MAR-TRE-3e4e6814-46
0.561
MAR-TRE-04c86cea-30
0.558
MAR-TRE-4b834d9a-19
0.557
MAR-TRE-b77b7921-60
0.556
MAR-TRE-3e4e6814-99
0.548
MAR-TRE-f6f5f473-60
0.545
MAR-TRE-74c6519b-99
0.545
MAR-TRE-4b834d9a-72
0.537
MAR-TRE-b77b7921-82
0.536
MAR-TRE-04c86cea-42
0.530
MAR-TRE-74c6519b-87
0.529
MAR-TRE-04c86cea-67
0.525
MAR-TRE-74c6519b-43
0.525
MAR-TRE-d0525fbf-20
0.525
MAR-TRE-74c6519b-62
0.520
MAR-TRE-7f7bb9f0-10
0.516
MAR-TRE-3e4e6814-83
0.515
MAR-TRE-f6f5f473-21
0.510
MAR-TRE-04c86cea-43
0.510
MAR-TRE-b77b7921-57
0.510
MAR-TRE-d0525fbf-25
0.510
MAR-TRE-d0525fbf-86
0.505
MAR-TRE-f6f5f473-7
0.505
MAR-TRE-d0525fbf-31
0.505
MAR-TRE-4b834d9a-80
0.500
MAR-TRE-3e4e6814-91
0.500
MAR-TRE-3e4e6814-40
0.495
MAR-TRE-f6f5f473-3
0.490
MAR-TRE-f6f5f473-64
0.490
MAR-TRE-4b834d9a-50
0.490
MAR-TRE-b77b7921-58
0.490
MAR-TRE-74c6519b-40
0.485
MAR-TRE-d0525fbf-62
0.485
MAR-TRE-d0525fbf-49
0.481
MAR-TRE-3e4e6814-15
0.480
MAR-TRE-04c86cea-92
0.480
MAR-TRE-04c86cea-2
0.480
MAR-TRE-4b834d9a-28
0.476
MAR-TRE-b77b7921-46
0.470
MAR-TRE-d0525fbf-76
0.470
MAR-TRE-b77b7921-45
0.466
MAR-TRE-b77b7921-50
0.465
MAR-TRE-74c6519b-84
0.462
MAR-TRE-04c86cea-59
0.461
MAR-TRE-b77b7921-13
0.460
MAR-TRE-d0525fbf-13
0.457
MAR-TRE-74c6519b-20
0.457
MAR-TRE-d0525fbf-73
0.457
MAR-TRE-04c86cea-3
0.456
MAR-TRE-d0525fbf-60
0.456
MAR-TRE-b77b7921-25
0.456
MAR-TRE-d0525fbf-57
0.453
MAR-TRE-04c86cea-8
0.451
MAR-TRE-d0525fbf-32
0.449
MAR-TRE-d0525fbf-40
0.448
MAR-TRE-b77b7921-1
0.446
MAR-TRE-b77b7921-65
0.444
MAR-TRE-f6f5f473-38
0.441
MAR-TRE-74c6519b-2
0.438
MAR-TRE-d0525fbf-34
0.435