Molecular Properties | |
SMILES: | CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21 |
MW: | 425.13 |
Fraction sp3: | 0.24 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 96.45 |
cLogP: | 2.57 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-f9b7ae87-6
0.747
PET-UNK-f9b7ae87-9
0.722
PET-UNK-fe31e24a-4
0.719
ALP-POS-f1807566-3
0.677
PET-UNK-b38839dc-28
0.677
PET-UNK-f9b7ae87-8
0.677
PET-UNK-b38839dc-29
0.677
PET-UNK-fe31e24a-3
0.667
PET-UNK-e9bc7c59-7
0.660
PET-UNK-f9b7ae87-5
0.657
PET-UNK-e9bc7c59-9
0.651
PET-UNK-e9bc7c59-8
0.638
PET-UNK-f9b7ae87-4
0.610
PET-UNK-f9b7ae87-3
0.610
PET-UNK-b38839dc-27
0.610
PET-UNK-f9b7ae87-2
0.600
PET-UNK-ee8352fa-3
0.587
PET-UNK-7bb24635-3
0.581
PET-UNK-f9b7ae87-1
0.577
PET-UNK-ad758083-3
0.527
PET-UNK-7279c968-7
0.523
PET-UNK-0d6841fa-3
0.496
PET-UNK-fe31e24a-8
0.491
PET-UNK-b78139fa-11
0.477
PET-UNK-b78139fa-18
0.458
PET-UNK-e9bc7c59-10
0.454
RAL-THA-176e263b-4
0.450
MAT-POS-22e8b45a-2
0.450
PET-UNK-fe31e24a-7
0.447
PET-UNK-e9bc7c59-12
0.443
MAT-POS-edabd372-2
0.439
PET-UNK-b78139fa-15
0.436
PET-UNK-d899bab6-3
0.433
PET-UNK-4b4f2bb7-2
0.431
PET-UNK-f360ae44-7
0.431
PET-UNK-f360ae44-15
0.431
PET-UNK-e9bc7c59-11
0.430
JOH-UNI-e398da21-1
0.429
PET-UNK-407a74a5-18
0.429
PET-UNK-1abb40f2-1
0.429
PET-UNK-1abb40f2-3
0.429
PET-UNK-b78139fa-17
0.427
PET-UNK-b78139fa-16
0.427
PET-UNK-407a74a5-8
0.427
PET-UNK-f4e47ebd-18
0.426
RAL-THA-176e263b-1
0.425
PET-UNK-ee8352fa-6
0.425
MAT-POS-22e8b45a-3
0.425
PET-UNK-407a74a5-3
0.425
PET-UNK-7bb24635-2
0.424
PET-UNK-6e612674-10
0.423
PET-UNK-6e612674-2
0.423
PET-UNK-b566c0b0-3
0.422
PET-UNK-407a74a5-13
0.422
PET-UNK-4d432d33-7
0.420
PET-UNK-4d432d33-3
0.420
PET-UNK-f360ae44-8
0.419
PET-UNK-f360ae44-16
0.419
PET-UNK-7bb24635-1
0.419
PET-UNK-022eab87-2
0.418
PET-UNK-7bb24635-6
0.417
PET-UNK-b78139fa-14
0.416
PET-UNK-b78139fa-12
0.416
EDJ-MED-827e7cb4-6
0.415
PET-UNK-6e612674-9
0.414
PET-UNK-6e612674-1
0.414
PET-UNK-4b4f2bb7-9
0.412
PET-UNK-ee8352fa-2
0.410
PET-UNK-4d432d33-4
0.408
PET-UNK-4d432d33-8
0.408
PET-UNK-f360ae44-14
0.408
PET-UNK-f360ae44-6
0.408
PET-UNK-ee8352fa-1
0.405
EDJ-MED-015fb6b4-1
0.405
PET-UNK-f360ae44-5
0.405
PET-UNK-f360ae44-13
0.405
PET-UNK-b566c0b0-5
0.404
MAT-POS-c7771779-2
0.404
MAT-POS-89e65850-1
0.404
EDJ-MED-ce467fd5-3
0.400
MIC-UNK-e8d6fb58-1
0.398
PET-UNK-f360ae44-1
0.397
PET-UNK-f360ae44-9
0.397
PET-UNK-f4e47ebd-26
0.397
PET-UNK-6e612674-3
0.395
PET-UNK-6e612674-11
0.395
PET-UNK-4b4f2bb7-7
0.393
MAR-UCB-6ab2ec87-3
0.393
PET-UNK-81b485b5-27
0.392
PET-UNK-81b485b5-8
0.392
PET-UNK-81b485b5-13
0.392
PET-UNK-81b485b5-22
0.392
MAT-POS-d8472c4f-3
0.391
MIC-UNK-ea4eb352-3
0.391
PET-UNK-f360ae44-2
0.391
PET-UNK-f360ae44-10
0.391
PET-UNK-6e612674-4
0.388
PET-UNK-6e612674-12
0.388
PET-UNK-09a29654-4
0.387
MIC-UNK-ea4eb352-4
0.386