Molecule Details
| Molecular Properties | |
| SMILES: | CC(C)n1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21 |
| MW: | 328.11 |
| Fraction sp3: | 0.24 |
| HBA: | 4 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 59.81 |
| cLogP: | 3.85 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
EDJ-MED-239d8ca5-1
PET-UNK-e274cad4-1
0.685
RUB-POS-1325a9ea-14
0.685
EDJ-MED-239d8ca5-1
0.658
EDJ-MED-239d8ca5-2
0.633
PET-UNK-e274cad4-6
0.622
PET-UNK-8df914d1-3
0.548
MIC-UNK-51049f1a-6
0.526
MAT-POS-29385cc1-3
0.519
MAT-POS-c20a539d-6
0.519
MAT-POS-90fd5f68-40
0.519
TRY-UNI-714a760b-3
0.513
ADA-UCB-6c2cb422-1
0.513
MIC-UNK-50cce87d-3
0.512
RUB-POS-1325a9ea-3
0.512
MAT-POS-c20a539d-2
0.512
MIC-UNK-51049f1a-5
0.512
JAN-GHE-5a013bed-10
0.507
MIC-UNK-50cce87d-2
0.506
MAT-POS-bb423b95-1
0.506
EDJ-MED-6ab52e52-1
0.506
JOH-UNI-3fc3434e-3
0.506
JOH-UNI-ee5ed7c8-3
0.506
RUB-POS-1325a9ea-4
0.500
RUB-POS-1325a9ea-19
0.500
RUB-POS-1325a9ea-12
0.500
PET-UNK-b1ef24dc-2
0.500
MAT-POS-c0609ef7-1
0.500
MAT-POS-90fd5f68-4
0.500
MAT-POS-bb423b95-5
0.500
MAT-POS-c20a539d-4
0.500
ABI-SAT-4d06482b-2
0.500
RUB-POS-1325a9ea-9
0.500
PET-UNK-b1ef24dc-1
0.500
MIC-UNK-50cce87d-4
0.500
MAT-POS-90fd5f68-41
0.494
MAT-POS-90fd5f68-37
0.494
MIC-UNK-668ac5de-1
0.494
MAT-POS-29385cc1-4
0.494
MAT-POS-90fd5f68-38
0.494
EDJ-MED-c5ca5386-1
0.494
RUB-POS-1325a9ea-2
0.494
MAT-POS-bb423b95-8
0.494
JIN-POS-6dc588a4-14
0.494
MIC-UNK-50cce87d-1
0.494
MAT-POS-f7918075-5
0.494
MAT-POS-bb423b95-2
0.494
MAT-POS-90fd5f68-2
0.488
MAT-POS-90fd5f68-39
0.488
EDJ-MED-00c1612e-1
0.488
PET-UNK-8df914d1-1
0.488
MIC-UNK-7574fcc6-1
0.488
RUB-POS-1325a9ea-15
0.488
JIN-POS-6dc588a4-11
0.488
TRY-UNI-714a760b-6
0.487
MAT-POS-29385cc1-1
0.483
PET-UNK-b38839dc-1
0.483
PET-UNK-d899bab6-1
0.482
MAT-POS-8feb6e35-1
0.482
MAT-POS-c20a539d-1
0.482
MAT-POS-90fd5f68-7
0.482
MAT-POS-90fd5f68-25
0.482
MAT-POS-90fd5f68-22
0.482
EDJ-MED-c5ca5386-2
0.482
SAM-UNK-2684b532-13
0.480
ALP-POS-95b75b4d-8
0.480
EDG-MED-0da5ad92-16
0.480
MAT-POS-90fd5f68-12
0.477
JOH-UNI-3fc3434e-1
0.477
PET-UNK-f4e47ebd-2
0.477
PET-UNK-d899bab6-3
0.477
JOH-UNI-ee5ed7c8-1
0.477
PET-UNK-b38839dc-2
0.477
PET-UNK-f4e47ebd-1
0.477
MAT-POS-90fd5f68-20
0.477
PET-UNK-6314f867-3
0.476
JOH-UNI-abfda500-5
0.474
ANN-UNI-98d2bf15-3
0.474
ALP-POS-95b75b4d-6
0.474
PET-UNK-d899bab6-2
0.471
MAT-POS-90fd5f68-6
0.471
MAT-POS-29385cc1-2
0.471
MAT-POS-8feb6e35-2
0.471
MAT-POS-90fd5f68-19
0.471
MAT-POS-90fd5f68-1
0.471
MAT-POS-bb423b95-4
0.469
ALP-POS-95b75b4d-5
0.469
MAK-UNK-6ca90168-23
0.468
MAT-POS-90fd5f68-3
0.466
MAT-POS-90fd5f68-17
0.466
MAT-POS-90fd5f68-21
0.466
MAT-POS-90fd5f68-35
0.466
MAT-POS-c20a539d-3
0.466
MAT-POS-c20a539d-8
0.466
MAT-POS-90fd5f68-27
0.466
MAT-POS-90fd5f68-9
0.466
MAT-POS-c20a539d-5
0.465
PET-UNK-6314f867-2
0.465
JIN-POS-6dc588a4-18
0.464
JIN-POS-6dc588a4-6
0.463
RUB-POS-1325a9ea-13
0.463