Molecule Details
| Molecular Properties | |
| SMILES: | COc1cccc(-n2cncc2NC(=O)Cc2cccc(Cl)c2)c1 |
| MW: | 341.09 |
| Fraction sp3: | 0.11 |
| HBA: | 4 |
| HBD: | 1 |
| Rotatable Bonds: | 5 |
| TPSA: | 56.15 |
| cLogP: | 3.72 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
BEN-DND-1e24cf73-1
0.671
BEN-DND-1e24cf73-7
0.585
BEN-DND-1e24cf73-4
0.578
PET-UNK-8df914d1-4
0.562
BEN-DND-1e24cf73-2
0.549
BEN-DND-1e24cf73-5
0.530
EDJ-MED-6e43a462-1
0.483
PET-UNK-8df914d1-5
0.481
EDJ-MED-6e43a462-2
0.471
EDJ-MED-6e43a462-3
0.471
BEN-DND-02317c5c-13
0.470
BEN-DND-1e24cf73-3
0.464
JIN-POS-6dc588a4-3
0.446
EDJ-MED-b24713dc-2
0.440
EDJ-MED-00c1612e-1
0.438
PET-UNK-8df914d1-1
0.438
JAN-GHE-5a013bed-8
0.436
MAT-POS-c20a539d-1
0.433
JAN-GHE-5a013bed-9
0.429
EDJ-MED-6e43a462-5
0.425
EDJ-MED-6e43a462-6
0.425
ALP-POS-95b75b4d-8
0.425
SAM-UNK-2684b532-13
0.425
EDJ-MED-c8e7a002-2
0.420
EDJ-MED-b24713dc-3
0.420
EDJ-MED-49816e9b-3
0.420
EDG-MED-0da5ad92-2
0.418
RUB-POS-1325a9ea-9
0.416
MIC-UNK-50cce87d-4
0.416
EDJ-MED-b24713dc-4
0.416
EDJ-MED-6e43a462-12
0.416
TRY-UNI-714a760b-6
0.415
EDJ-MED-97c1bf5c-2
0.413
VLA-UNK-411a133b-2
0.412
EDJ-MED-c8e7a002-3
0.411
MAT-POS-c20a539d-2
0.411
ABI-SAT-4d06482b-2
0.410
EDJ-MED-7bb79bc5-1
0.409
MAT-POS-29385cc1-2
0.409
VLA-UNK-411a133b-1
0.407
JAG-UCB-a3ef7265-17
0.407
EDG-MED-0da5ad92-16
0.407
JAG-UCB-a3ef7265-15
0.407
NAU-LAT-e1818702-7
0.407
EDJ-MED-c8e7a002-1
0.407
EDJ-MED-6e43a462-13
0.407
JIN-POS-6dc588a4-23
0.404
EDJ-MED-b24713dc-1
0.404
EDG-MED-0da5ad92-12
0.402
EDJ-MED-49816e9b-5
0.402
ALP-POS-95b75b4d-6
0.402
MAT-POS-bb423b95-4
0.402
ALP-POS-95b75b4d-5
0.402
EDJ-MED-6e43a462-9
0.402
PET-UNK-8df914d1-2
0.402
RUB-POS-1325a9ea-14
0.400
JIN-POS-6dc588a4-18
0.400
MIC-UNK-66895286-1
0.400
PET-UNK-e274cad4-1
0.400
EDJ-MED-6e43a462-11
0.400
EDJ-MED-6e43a462-7
0.398
ALP-POS-0c2c77e1-1
0.398
NAU-LAT-e1818702-8
0.398
MAT-POS-bb423b95-3
0.398
JIN-POS-6dc588a4-6
0.398
PET-UNK-e274cad4-6
0.398
EDG-MED-0da5ad92-15
0.398
PET-UNK-8df914d1-3
0.398
EDJ-MED-c8e7a002-6
0.396
MIC-UNK-f2576da4-1
0.396
JIN-POS-6dc588a4-4
0.395
MAT-POS-bb423b95-5
0.395
RUB-POS-1325a9ea-19
0.395
SAM-UNK-2684b532-12
0.395
JAN-GHE-5a013bed-10
0.395
EDJ-MED-076d6e64-1
0.393
EDJ-MED-6e43a462-4
0.393
PET-UNK-158bee2a-2
0.392
JAN-GHE-5a013bed-6
0.392
EDG-MED-0da5ad92-21
0.390
PET-UNK-158bee2a-3
0.390
EDG-MED-0da5ad92-13
0.390
MAT-POS-29385cc1-1
0.389
PET-UNK-b38839dc-1
0.389
RUB-POS-1325a9ea-8
0.389
RUB-POS-1325a9ea-15
0.389
EDJ-MED-6e43a462-10
0.389
EDJ-MED-6e43a462-8
0.389
TRY-UNI-714a760b-3
0.388
JOH-UNI-abfda500-4
0.388
JOH-UNI-abfda500-5
0.388
ANN-UNI-98d2bf15-3
0.388
ALP-POS-ddb41b15-9
0.386
MAK-UNK-6ca90168-23
0.384
PET-UNK-f4e47ebd-1
0.383
PET-UNK-b38839dc-2
0.383
PET-UNK-f4e47ebd-2
0.383
PET-UNK-158bee2a-4
0.383
NAU-LAT-a5c7d7cb-11
0.382
SAM-UNK-2684b532-11
0.379