Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Cc1cccc(Cl)c1)Nc1cnc2ncccn12 |
| MW: | 286.06 |
| Fraction sp3: | 0.07 |
| HBA: | 4 |
| HBD: | 1 |
| Rotatable Bonds: | 3 |
| TPSA: | 59.29 |
| cLogP: | 2.56 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
PET-UNK-8df914d1-2
0.589
EDJ-MED-6e43a462-6
0.553
EDJ-MED-6e43a462-5
0.553
EDJ-MED-6e43a462-9
0.547
EDJ-MED-b24713dc-4
0.538
EDJ-MED-b24713dc-1
0.526
EDJ-MED-b24713dc-3
0.526
EDJ-MED-6e43a462-10
0.526
EDJ-MED-6e43a462-8
0.526
EDJ-MED-6e43a462-12
0.519
EDJ-MED-6e43a462-13
0.506
EDJ-MED-6e43a462-2
0.506
EDJ-MED-6e43a462-7
0.500
EDJ-MED-6e43a462-1
0.500
EDJ-MED-b24713dc-2
0.494
BEN-DND-1e24cf73-3
0.481
PET-UNK-8df914d1-4
0.479
JAN-GHE-5a013bed-8
0.472
EDJ-MED-6e43a462-3
0.469
EDG-MED-0da5ad92-14
0.453
EDJ-MED-6e43a462-11
0.446
BEN-DND-02317c5c-9
0.444
EDJ-MED-50fe53e8-4
0.444
PET-UNK-8df914d1-5
0.443
BEN-DND-1e24cf73-7
0.442
AGN-NEW-c7b24fe3-4
0.436
EDG-MED-0da5ad92-2
0.432
JAN-GHE-5a013bed-11
0.432
MIC-UNK-66895286-1
0.432
BEN-DND-1e24cf73-1
0.432
AGN-NEW-c7b24fe3-1
0.430
JIN-POS-6dc588a4-17
0.427
JAN-GHE-5a013bed-10
0.427
CAR-UNK-140e3209-1
0.425
JAN-GHE-5a013bed-9
0.425
JAN-GHE-5a013bed-6
0.425
PET-UNK-158bee2a-2
0.425
BEN-DND-1e24cf73-2
0.424
BEN-DND-1e24cf73-5
0.424
NAU-LAT-e1818702-7
0.421
EDJ-MED-49816e9b-2
0.421
EDG-MED-0da5ad92-13
0.421
JAG-UCB-a3ef7265-17
0.421
SAM-UNK-2684b532-13
0.421
ALP-POS-95b75b4d-8
0.421
PET-UNK-e44ffd04-1
0.420
BEN-DND-02317c5c-8
0.420
NAU-LAT-a5c7d7cb-12
0.420
AGN-NEW-c7b24fe3-5
0.418
RUB-POS-1325a9ea-8
0.417
MAT-POS-f7918075-3
0.417
MIC-UNK-08cd9c58-1
0.417
EDJ-MED-49816e9b-5
0.416
EDJ-MED-49816e9b-3
0.416
ALP-POS-95b75b4d-6
0.416
PET-UNK-158bee2a-4
0.413
MAK-UNK-6ca90168-23
0.412
EDG-MED-0da5ad92-15
0.410
TRY-UNI-714a760b-6
0.410
EDJ-MED-c8e7a002-14
0.410
VLA-UNK-411a133b-2
0.408
ABI-SAT-4d06482b-2
0.405
EDG-MED-0da5ad92-18
0.405
MAT-POS-bb423b95-2
0.405
BEN-DND-1e24cf73-4
0.404
VLA-UNK-411a133b-1
0.403
JAG-UCB-a3ef7265-15
0.403
PET-UNK-158bee2a-3
0.403
EDG-MED-0da5ad92-16
0.403
EDG-MED-0da5ad92-21
0.403
NAU-LAT-e1818702-10
0.400
RUB-POS-1325a9ea-22
0.400
JOH-UNI-abfda500-5
0.400
ANN-UNI-98d2bf15-3
0.400
JAN-GHE-5a013bed-7
0.400
EDG-MED-0da5ad92-17
0.400
JOH-UNI-abfda500-4
0.400
EDJ-MED-50fe53e8-3
0.398
JIN-POS-6dc588a4-9
0.398
ALP-POS-95b75b4d-5
0.398
BEN-DND-02317c5c-1
0.398
MAT-POS-bb423b95-4
0.398
JIN-POS-6dc588a4-2
0.398
EDG-MED-0da5ad92-12
0.397
JAN-GHE-f4ca5a00-12
0.395
NAU-LAT-e1818702-1
0.395
BEN-DND-1e24cf73-6
0.393
RUB-POS-1325a9ea-12
0.393
PET-UNK-e274cad4-6
0.393
JIN-POS-6dc588a4-6
0.393
PET-UNK-8df914d1-3
0.392
SAM-UNK-2684b532-12
0.390
MAT-POS-bb423b95-5
0.390
SAM-UNK-2684b532-11
0.390
JIN-POS-6dc588a4-4
0.390
JIN-POS-6dc588a4-3
0.390
RUB-POS-1325a9ea-19
0.390
JAN-GHE-5a013bed-1
0.390
MAT-POS-199e2e7c-2
0.388
JIN-POS-6dc588a4-10
0.388