Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)Nc1ccccc1 |
MW: | 387.13 |
Fraction sp3: | 0.1 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 98.88 |
cLogP: | 1.64 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9571378290 |
MolPort: | MolPort-003-122-321 |
Filter82_pyridinium
MAR-TRE-7f7bb9f0-52
0.818
MAR-TRE-74c6519b-74
0.785
MAR-TRE-7f7bb9f0-77
0.785
MAR-TRE-3e4e6814-48
0.785
MAR-TRE-b77b7921-82
0.756
MAR-TRE-d0525fbf-58
0.744
MAR-TRE-3e4e6814-29
0.735
MAR-TRE-74c6519b-31
0.735
MAR-TRE-d0525fbf-48
0.735
MAR-TRE-74c6519b-28
0.732
MAR-TRE-b77b7921-58
0.725
MAR-TRE-4b834d9a-52
0.699
MAR-TRE-4b834d9a-72
0.699
MAR-TRE-d0525fbf-56
0.698
MAR-TRE-7f7bb9f0-40
0.698
MAR-TRE-74c6519b-32
0.694
MAR-TRE-d0525fbf-47
0.690
MAR-TRE-04c86cea-30
0.682
MAR-TRE-3e4e6814-32
0.682
MAR-TRE-9c797165-19
0.671
MAR-TRE-7f7bb9f0-24
0.655
MAR-TRE-d0525fbf-29
0.648
MAR-TRE-74c6519b-15
0.648
MAR-TRE-d0525fbf-27
0.648
MAR-TRE-74c6519b-33
0.648
MAR-TRE-74c6519b-37
0.640
MAR-TRE-b77b7921-60
0.637
MAR-TRE-d0525fbf-42
0.633
MAR-TRE-3e4e6814-99
0.623
MAR-TRE-d0525fbf-25
0.622
MAR-TRE-d0525fbf-1
0.618
MAR-TRE-3e4e6814-11
0.618
MAR-TRE-d0525fbf-62
0.614
MAR-TRE-b77b7921-57
0.604
MAR-TRE-04c86cea-67
0.604
MAR-TRE-d0525fbf-31
0.598
MAR-TRE-b77b7921-36
0.593
MAR-TRE-3e4e6814-83
0.591
MAR-TRE-4b834d9a-19
0.590
MAR-TRE-f6f5f473-7
0.586
MAR-TRE-4b834d9a-41
0.582
MAR-TRE-74c6519b-62
0.579
MAR-TRE-d0525fbf-76
0.578
MAR-TRE-3e4e6814-91
0.574
MAR-TRE-04c86cea-42
0.574
MAR-TRE-74c6519b-87
0.573
MAR-TRE-3e4e6814-40
0.570
MAR-TRE-d0525fbf-20
0.568
MAR-TRE-f6f5f473-18
0.558
MAR-TRE-74c6519b-99
0.557
MAR-TRE-04c86cea-92
0.554
MAR-TRE-04c86cea-43
0.553
MAR-TRE-3e4e6814-15
0.553
MAR-TRE-4b834d9a-50
0.549
MAR-TRE-74c6519b-94
0.547
MAR-TRE-d0525fbf-17
0.538
MAR-TRE-04c86cea-2
0.538
MAR-TRE-f6f5f473-21
0.538
MAR-TRE-74c6519b-43
0.536
MAR-TRE-d0525fbf-49
0.536
MAR-TRE-f6f5f473-3
0.531
MAR-TRE-74c6519b-84
0.531
MAR-TRE-b77b7921-46
0.527
MAR-TRE-3e4e6814-98
0.526
MAR-TRE-b77b7921-25
0.526
MAR-TRE-b77b7921-42
0.526
MAR-TRE-d0525fbf-86
0.517
MAR-TRE-04c86cea-22
0.516
MAR-TRE-f6f5f473-64
0.516
MAR-TRE-4b834d9a-28
0.515
MAR-TRE-74c6519b-21
0.515
MAR-TRE-4b834d9a-80
0.511
MAR-TRE-7f7bb9f0-10
0.511
MAR-TRE-f6f5f473-60
0.510
MAR-TRE-b77b7921-65
0.510
MAR-TRE-b77b7921-50
0.505
MAR-TRE-74c6519b-80
0.505
MAR-TRE-d0525fbf-15
0.500
MAR-TRE-04c86cea-23
0.500
MAR-TRE-b77b7921-1
0.500
MAR-TRE-04c86cea-24
0.495
MAR-TRE-3e4e6814-46
0.495
MAR-TRE-74c6519b-20
0.495
MAR-TRE-d0525fbf-60
0.495
MAR-TRE-74c6519b-40
0.495
MAR-TRE-f6f5f473-5
0.490
MAR-TRE-74c6519b-34
0.485
MAR-TRE-f6f5f473-57
0.485
MAR-TRE-b77b7921-13
0.484
MAR-TRE-d0525fbf-73
0.483
MAR-TRE-04c86cea-8
0.474
MAR-TRE-04c86cea-99
0.470
MAR-TRE-b77b7921-28
0.465
MAR-TRE-74c6519b-4
0.465
MAR-TRE-74c6519b-65
0.462
MAR-TRE-b77b7921-45
0.460
MAR-TRE-74c6519b-2
0.460
MAR-TRE-04c86cea-50
0.460
MAR-TRE-d0525fbf-34
0.460
MAR-TRE-d0525fbf-32
0.456