Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1F |
| MW: | 329.07 |
| Fraction sp3: | 0.06 |
| HBA: | 3 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 46.92 |
| cLogP: | 3.85 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
BEN-DND-1e24cf73-2
0.699
BEN-DND-1e24cf73-4
0.684
BEN-DND-1e24cf73-1
0.630
PET-UNK-8df914d1-4
0.542
BEN-DND-1e24cf73-6
0.530
PET-UNK-8df914d1-5
0.500
EDJ-MED-6e43a462-6
0.476
EDJ-MED-6e43a462-8
0.470
PET-UNK-8df914d1-2
0.469
EDJ-MED-6e43a462-9
0.469
EDJ-MED-6e43a462-13
0.453
EDJ-MED-6e43a462-12
0.447
BEN-DND-1e24cf73-3
0.446
EDJ-MED-6e43a462-5
0.440
EDJ-MED-b24713dc-3
0.435
EDJ-MED-6e43a462-10
0.435
BEN-DND-02317c5c-13
0.434
EDJ-MED-b24713dc-4
0.430
JIN-POS-6dc588a4-13
0.429
JAN-GHE-5a013bed-9
0.427
MIC-UNK-50cce87d-1
0.424
RUB-POS-1325a9ea-2
0.424
EDJ-MED-6e43a462-4
0.424
VLA-UNK-411a133b-1
0.423
MAT-POS-29385cc1-2
0.422
EDJ-MED-b24713dc-2
0.422
EDJ-MED-6e43a462-2
0.420
EDJ-MED-b24713dc-1
0.419
RUB-POS-1325a9ea-17
0.417
JIN-POS-6dc588a4-9
0.417
JAN-GHE-5a013bed-8
0.416
EDG-MED-0da5ad92-2
0.416
EDJ-MED-6e43a462-11
0.414
MAT-POS-bb423b95-3
0.412
ALP-POS-0c2c77e1-1
0.412
EDJ-MED-50fe53e8-1
0.412
MAT-POS-3cc264b0-1
0.412
EDJ-MED-c8e7a002-13
0.412
NAU-LAT-e1818702-8
0.412
EDJ-MED-6e43a462-7
0.412
JAN-GHE-5a013bed-10
0.410
JAN-GHE-5a013bed-6
0.408
PET-UNK-158bee2a-2
0.408
EDJ-MED-076d6e64-1
0.407
RUB-POS-1325a9ea-18
0.407
ALP-POS-95b75b4d-8
0.405
JAG-UCB-a3ef7265-17
0.405
SAM-UNK-2684b532-13
0.405
JAG-UCB-a3ef7265-15
0.405
EDG-MED-0da5ad92-16
0.405
NAU-LAT-e1818702-7
0.405
ADA-UCB-6c2cb422-1
0.405
JOH-UNI-abfda500-4
0.402
EDJ-MED-6e43a462-3
0.402
RUB-POS-1325a9ea-8
0.402
MIC-UNK-7574fcc6-1
0.402
EDJ-MED-49816e9b-3
0.400
ALP-POS-95b75b4d-6
0.400
EDG-MED-0da5ad92-12
0.400
EDJ-MED-6e43a462-1
0.400
MAK-UNK-6ca90168-23
0.398
JAN-GHE-f4ca5a00-12
0.398
NAU-LAT-e1818702-1
0.398
MIC-UNK-66895286-1
0.397
JOH-UNI-6fede743-4
0.395
NAU-LAT-e1818702-9
0.395
TRY-UNI-714a760b-6
0.395
PET-UNK-8df914d1-3
0.395
JIN-POS-6dc588a4-3
0.393
JIN-POS-6dc588a4-4
0.393
SAM-UNK-2684b532-12
0.393
SAM-UNK-2684b532-11
0.393
VLA-UNK-411a133b-2
0.392
PET-UNK-d899bab6-2
0.391
EDJ-MED-c5ca5386-1
0.391
ABI-SAT-4d06482b-2
0.390
ALP-POS-3b848b35-3
0.388
EDG-MED-0da5ad92-13
0.388
EDG-MED-0da5ad92-21
0.388
PET-UNK-158bee2a-3
0.388
MAT-POS-29385cc1-1
0.387
PET-UNK-b38839dc-1
0.387
JAN-GHE-5a013bed-5
0.387
JOH-UNI-6fede743-2
0.386
JIN-POS-6dc588a4-11
0.386
JOH-UNI-abfda500-5
0.386
ANN-UNI-98d2bf15-3
0.386
TRY-UNI-714a760b-3
0.386
PET-UNK-7fb4f80a-3
0.385
NAU-LAT-e1818702-10
0.385
JAN-GHE-5a013bed-7
0.385
MAT-POS-bb423b95-1
0.384
EDJ-MED-50fe53e8-3
0.384
ALP-POS-95b75b4d-5
0.384
MAT-POS-bb423b95-4
0.384
EDJ-MED-49816e9b-5
0.383
JOH-UNI-ee5ed7c8-8
0.382
JOH-UNI-3fc3434e-8
0.382
RUB-POS-1325a9ea-4
0.382
BEN-DND-1e24cf73-7
0.380