Molecule Details
| Molecular Properties | |
| SMILES: | COc1ncn2nnnc2c1NC(=O)Cc1cccc(Cl)c1 |
| MW: | 318.06 |
| Fraction sp3: | 0.15 |
| HBA: | 7 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 94.3 |
| cLogP: | 1.36 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
EDJ-MED-c8e7a002-8
0.699
EDJ-MED-7bb79bc5-1
0.598
EDJ-MED-97c1bf5c-1
0.489
VLA-UNK-411a133b-2
0.487
EDJ-MED-97c1bf5c-3
0.469
EDG-MED-0da5ad92-18
0.463
VLA-UNK-411a133b-1
0.462
EDJ-MED-c8e7a002-7
0.459
EDJ-MED-c8e7a002-17
0.459
JIN-POS-6dc588a4-23
0.453
EDJ-MED-49816e9b-2
0.443
EDJ-MED-49816e9b-5
0.438
EDJ-MED-c8e7a002-4
0.432
JAG-UCB-a3ef7265-17
0.425
PET-UNK-8df914d1-4
0.425
NAU-LAT-e1818702-7
0.425
EDJ-MED-6e43a462-3
0.420
JAN-GHE-5a013bed-11
0.418
EDG-MED-0da5ad92-15
0.415
BEN-DND-1e24cf73-6
0.413
JIN-POS-6dc588a4-3
0.412
EDG-MED-0da5ad92-13
0.407
JAG-UCB-a3ef7265-15
0.407
EDJ-MED-49816e9b-3
0.402
EDG-MED-0da5ad92-14
0.402
JAN-GHE-5a013bed-8
0.400
PET-UNK-f4e47ebd-2
0.398
BEN-DND-1e24cf73-7
0.398
EDJ-MED-c8e7a002-3
0.396
BEN-DND-1e24cf73-4
0.394
JIN-POS-6dc588a4-21
0.393
EDJ-MED-6e43a462-2
0.391
EDJ-MED-c8e7a002-1
0.391
EDJ-MED-b24713dc-2
0.391
PET-UNK-158bee2a-3
0.390
EDG-MED-0da5ad92-17
0.388
JOH-UNI-abfda500-5
0.388
ANN-UNI-98d2bf15-3
0.388
JAN-GHE-5a013bed-7
0.388
NAU-LAT-e1818702-10
0.388
EDJ-MED-6e43a462-1
0.387
EDJ-MED-50fe53e8-3
0.386
NAU-LAT-e1818702-1
0.384
AGN-NEW-c7b24fe3-1
0.384
JAN-GHE-f4ca5a00-12
0.384
JOH-UNI-3fc3434e-11
0.383
JOH-UNI-ee5ed7c8-11
0.383
EDG-MED-0da5ad92-2
0.383
PET-UNK-158bee2a-4
0.383
MIC-UNK-66895286-1
0.383
EDJ-MED-6e43a462-7
0.382
JOH-UNI-6fede743-4
0.382
JIN-POS-6dc588a4-6
0.382
NAU-LAT-e1818702-8
0.382
TRY-UNI-714a760b-6
0.381
MAT-POS-53907a1c-1
0.380
EDJ-MED-c8e7a002-6
0.380
MAT-POS-bb423b95-5
0.379
SAM-UNK-2684b532-11
0.379
JAN-GHE-5a013bed-1
0.378
JAN-GHE-5a013bed-10
0.378
EDJ-MED-076d6e64-1
0.378
RUB-POS-1325a9ea-18
0.378
ABI-SAT-4d06482b-2
0.376
PET-UNK-e44ffd04-1
0.375
BEN-DND-02317c5c-8
0.375
ALP-POS-95b75b4d-7
0.375
JAN-GHE-5a013bed-6
0.375
EDJ-MED-c8e7a002-11
0.375
NAU-LAT-a5c7d7cb-10
0.375
NAU-LAT-a5c7d7cb-12
0.375
PET-UNK-158bee2a-2
0.375
JAN-GHE-5a013bed-9
0.375
EDJ-MED-c8e7a002-2
0.374
JOH-UNI-6fede743-2
0.374
RUB-POS-1325a9ea-8
0.374
EDG-MED-0da5ad92-16
0.373
SAM-UNK-2684b532-13
0.373
ALP-POS-95b75b4d-8
0.373
EDG-MED-0da5ad92-21
0.373
MAT-POS-c20a539d-1
0.372
TRY-UNI-714a760b-3
0.372
AGN-NEW-c7b24fe3-4
0.372
AGN-NEW-c7b24fe3-5
0.372
JAN-GHE-5a013bed-5
0.372
MAT-POS-4211dce8-1
0.371
BEN-DND-1e24cf73-1
0.371
PET-UNK-8df914d1-2
0.371
EDJ-MED-b24713dc-4
0.370
JOH-UNI-3fc3434e-8
0.370
MIC-UNK-50cce87d-4
0.370
JOH-UNI-ee5ed7c8-8
0.370
EDJ-MED-6e43a462-11
0.370
JIN-POS-6dc588a4-18
0.370
RUB-POS-1325a9ea-9
0.370
ALP-POS-95b75b4d-6
0.369
EDG-MED-0da5ad92-12
0.369
PET-UNK-f4e47ebd-1
0.368
BEN-DND-1e24cf73-3
0.367
NAU-LAT-e1818702-9
0.367