Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Cc1cccc(Cl)c1)Nc1nncn1-c1ccccc1 |
| MW: | 312.08 |
| Fraction sp3: | 0.06 |
| HBA: | 4 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 59.81 |
| cLogP: | 3.1 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Source | |
| Mcule: | MCULE-4804689964 |
AAR-POS-d2a4d1df-1
JAG-UCB-a3ef7265-17
0.574
NAU-LAT-e1818702-7
0.574
NAU-LAT-e1818702-9
0.568
BEN-DND-1e24cf73-1
0.554
JAN-GHE-f4ca5a00-12
0.534
NAU-LAT-e1818702-1
0.534
JAG-UCB-a3ef7265-15
0.529
VLA-UNK-411a133b-2
0.493
NAU-LAT-a5c7d7cb-12
0.481
BEN-DND-02317c5c-8
0.481
PET-UNK-e44ffd04-1
0.481
BEN-DND-1e24cf73-3
0.468
EDJ-MED-50fe53e8-4
0.450
BEN-DND-02317c5c-9
0.450
VLA-UNK-411a133b-1
0.446
JAN-GHE-5a013bed-7
0.444
NAU-LAT-e1818702-10
0.444
EDJ-MED-c8e7a002-7
0.444
EDJ-MED-076d6e64-1
0.444
NAU-LAT-8502cac5-6
0.443
EDJ-MED-50fe53e8-3
0.438
EDG-MED-0da5ad92-15
0.434
EDJ-MED-50fe53e8-1
0.432
ALP-POS-0c2c77e1-1
0.432
MAT-POS-bb423b95-3
0.432
MAT-POS-3cc264b0-1
0.432
PET-UNK-158bee2a-2
0.431
JAN-GHE-5a013bed-6
0.431
RAL-THA-04c5403f-2
0.429
JAN-GHE-5a013bed-5
0.429
MAT-UCB-70f7c0f7-6
0.429
EDJ-MED-c8e7a002-17
0.427
PET-UNK-8df914d1-4
0.427
EDJ-MED-49816e9b-5
0.421
EDJ-MED-49816e9b-3
0.421
PET-UNK-8df914d1-2
0.420
MIC-UNK-66895286-1
0.419
JAN-GHE-5a013bed-11
0.419
EDJ-MED-c8e7a002-4
0.417
NAU-LAT-a5c7d7cb-11
0.415
BEN-DND-1e24cf73-5
0.412
JAN-GHE-5a013bed-9
0.411
EDJ-MED-6e43a462-6
0.410
EDJ-MED-c8e7a002-8
0.410
ALP-POS-95b75b4d-8
0.408
EDG-MED-0da5ad92-16
0.408
EDG-MED-0da5ad92-21
0.408
SAM-UNK-2684b532-13
0.408
EDG-MED-0da5ad92-13
0.408
RUB-POS-1325a9ea-22
0.405
VLA-UNK-4cf5aa07-1
0.405
PET-UNK-158bee2a-1
0.405
EDG-MED-0da5ad92-14
0.403
JAN-GHE-5a013bed-8
0.400
EDG-MED-0da5ad92-2
0.400
PET-UNK-158bee2a-4
0.400
BEN-DND-1e24cf73-6
0.398
MAT-POS-f7918075-6
0.398
EDJ-MED-50fe53e8-2
0.398
PET-UNK-8df914d1-3
0.397
BEN-DND-1e24cf73-2
0.395
PET-UNK-8df914d1-5
0.395
JAN-GHE-f4ca5a00-16
0.395
JAN-GHE-5a013bed-10
0.395
EDJ-MED-6e43a462-5
0.393
PET-UNK-158bee2a-3
0.390
EDJ-MED-49816e9b-2
0.390
RUB-POS-1325a9ea-15
0.388
JOH-UNI-abfda500-4
0.388
JOH-UNI-abfda500-5
0.388
ANN-UNI-98d2bf15-3
0.388
RUB-POS-1325a9ea-17
0.386
JIN-POS-6dc588a4-9
0.386
BEN-DND-02317c5c-13
0.386
EDG-MED-0da5ad92-12
0.385
ALP-POS-95b75b4d-6
0.385
EDJ-MED-b24713dc-4
0.384
VLA-UNK-4cf5aa07-2
0.383
BEN-DND-1e24cf73-7
0.382
EDJ-MED-97c1bf5c-2
0.382
PET-UNK-e274cad4-6
0.381
JOH-UNI-6fede743-4
0.381
NAU-LAT-e1818702-2
0.381
JIN-POS-6dc588a4-17
0.381
TRY-UNI-714a760b-6
0.380
MIC-UNK-f2576da4-1
0.379
JIN-POS-6dc588a4-3
0.378
BEN-DND-1e24cf73-4
0.378
EDJ-MED-7bb79bc5-1
0.378
JAN-GHE-5a013bed-1
0.377
MAT-POS-199e2e7c-2
0.376
RUB-POS-1325a9ea-18
0.376
JOH-UNI-6fede743-1
0.376
RUB-POS-1325a9ea-11
0.376
JIN-POS-6dc588a4-14
0.376
EDG-MED-0da5ad92-18
0.375
ABI-SAT-4d06482b-2
0.375
ALP-POS-3b848b35-3
0.373
EDJ-MED-c8e7a002-11
0.373
NAU-LAT-a5c7d7cb-10
0.373