Molecular Properties | |
SMILES: | O=C(Cn1c(=O)n(Cc2ccccn2)c(=O)c2ncccc21)NCc1ccccc1Cl |
MW: | 435.11 |
Fraction sp3: | 0.14 |
HBA: | 7 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 98.88 |
cLogP: | 1.97 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4529362757 |
MolPort: | MolPort-003-122-173 |
Filter82_pyridinium
MAR-TRE-d0525fbf-29
0.747
MAR-TRE-04c86cea-92
0.744
MAR-TRE-b77b7921-28
0.722
MAR-TRE-74c6519b-20
0.703
MAR-TRE-b77b7921-1
0.701
MAR-TRE-74c6519b-1
0.670
MAR-TRE-04c86cea-3
0.670
MAR-TRE-b77b7921-58
0.629
MAR-TRE-04c86cea-22
0.624
MAR-TRE-d0525fbf-62
0.620
MAR-TRE-3e4e6814-46
0.615
MAR-TRE-d0525fbf-34
0.614
MAR-TRE-3e4e6814-40
0.594
MAR-TRE-d0525fbf-49
0.592
MAR-TRE-74c6519b-43
0.592
MAR-TRE-d0525fbf-76
0.585
MAR-TRE-04c86cea-10
0.585
MAR-TRE-74c6519b-34
0.570
MAR-TRE-3e4e6814-15
0.561
MAR-TRE-04c86cea-43
0.561
MAR-TRE-04c86cea-99
0.556
MAR-TRE-04c86cea-24
0.550
MAR-TRE-04c86cea-42
0.550
MAR-TRE-f6f5f473-19
0.537
MAR-TRE-f6f5f473-38
0.536
MAR-TRE-3e4e6814-77
0.532
MAR-TRE-74c6519b-38
0.526
MAR-TRE-4b834d9a-50
0.526
MAR-TRE-4b834d9a-52
0.526
MAR-TRE-b77b7921-86
0.522
MAR-TRE-74c6519b-83
0.511
MAR-TRE-f6f5f473-86
0.500
MAR-TRE-b77b7921-76
0.500
MAR-TRE-04c86cea-2
0.500
MAR-TRE-f6f5f473-21
0.500
MAR-TRE-3e4e6814-11
0.495
MAR-TRE-d0525fbf-1
0.495
MAR-TRE-d0525fbf-61
0.495
MAR-TRE-04c86cea-23
0.495
MAR-TRE-74c6519b-40
0.490
MAR-TRE-d0525fbf-60
0.490
MAR-TRE-b77b7921-46
0.490
MAR-TRE-f6f5f473-10
0.490
MAR-TRE-b77b7921-62
0.490
MAR-TRE-4b834d9a-55
0.489
MAR-TRE-74c6519b-32
0.480
MAR-TRE-f6f5f473-7
0.480
MAR-TRE-04c86cea-69
0.480
MAR-TRE-b77b7921-51
0.474
MAR-TRE-4b834d9a-95
0.474
MAR-TRE-b77b7921-6
0.467
MAR-TRE-04c86cea-66
0.467
MAR-TRE-4b834d9a-81
0.465
MAR-TRE-f6f5f473-49
0.464
MAR-TRE-d0525fbf-18
0.464
MAR-TRE-4b834d9a-19
0.463
MAR-TRE-4b834d9a-76
0.461
MAR-TRE-74c6519b-2
0.457
MAR-TRE-b77b7921-45
0.457
MAR-TRE-4b834d9a-28
0.453
MAR-TRE-f6f5f473-50
0.452
MAR-TRE-f6f5f473-60
0.449
MAR-TRE-d0525fbf-27
0.448
MAR-TRE-d0525fbf-12
0.448
MAR-TRE-b77b7921-32
0.444
MAR-TRE-7f7bb9f0-52
0.441
MAR-TRE-3e4e6814-48
0.437
MAR-TRE-b77b7921-25
0.434
MAR-TRE-d0525fbf-47
0.433
MAR-TRE-d0525fbf-57
0.431
MAR-TRE-d0525fbf-56
0.430
MAR-TRE-7f7bb9f0-40
0.430
MAR-TRE-d0525fbf-58
0.429
MAR-TRE-3e4e6814-32
0.429
MAR-TRE-d0525fbf-32
0.427
MAR-TRE-9c797165-19
0.426
MAR-TRE-b77b7921-82
0.425
MAR-TRE-7f7bb9f0-77
0.423
MAR-TRE-4b834d9a-72
0.423
MAR-TRE-74c6519b-74
0.423
MAR-TRE-74c6519b-15
0.421
MAR-TRE-74c6519b-28
0.419
MAR-TRE-b77b7921-31
0.417
MAR-TRE-04c86cea-30
0.415
MAR-TRE-d0525fbf-42
0.413
MAR-TRE-d0525fbf-40
0.413
MAR-TRE-7f7bb9f0-24
0.411
MAR-TRE-4b834d9a-41
0.411
MAR-TRE-74c6519b-31
0.411
MAR-TRE-d0525fbf-48
0.411
MAR-TRE-3e4e6814-29
0.411
MAR-TRE-f6f5f473-18
0.409
MAR-TRE-74c6519b-33
0.407
MAR-TRE-b77b7921-64
0.407
MAR-TRE-d0525fbf-20
0.405
MAR-TRE-04c86cea-67
0.404
MAR-TRE-74c6519b-37
0.404
MAR-TRE-d0525fbf-25
0.404
MAR-TRE-f6f5f473-5
0.404
MAR-TRE-74c6519b-65
0.402