Molecule Details
| Molecular Properties | |
| SMILES: | COc1cccc(-n2c(NC(=O)Cc3cccc(Cl)c3)cnc2C)c1 |
| MW: | 355.11 |
| Fraction sp3: | 0.16 |
| HBA: | 4 |
| HBD: | 1 |
| Rotatable Bonds: | 5 |
| TPSA: | 56.15 |
| cLogP: | 4.02 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
BEN-DND-1e24cf73-3
0.685
BEN-DND-1e24cf73-6
0.585
EDJ-MED-6e43a462-1
0.536
EDJ-MED-6e43a462-3
0.506
EDJ-MED-6e43a462-2
0.506
PET-UNK-8df914d1-4
0.500
EDJ-MED-b24713dc-2
0.494
EDJ-MED-b24713dc-1
0.471
EDJ-MED-b24713dc-3
0.471
EDJ-MED-b24713dc-4
0.465
EDJ-MED-6e43a462-11
0.448
JAG-UCB-a3ef7265-15
0.443
NAU-LAT-e1818702-7
0.443
JAG-UCB-a3ef7265-17
0.443
EDJ-MED-6e43a462-4
0.442
EDJ-MED-6e43a462-5
0.442
EDJ-MED-49816e9b-3
0.438
EDJ-MED-c8e7a002-2
0.437
JAN-GHE-5a013bed-8
0.436
MIC-UNK-66895286-1
0.436
EDJ-MED-6e43a462-9
0.435
PET-UNK-8df914d1-2
0.435
BEN-DND-1e24cf73-1
0.435
EDJ-MED-6e43a462-12
0.432
EDJ-MED-6e43a462-7
0.430
JIN-POS-6dc588a4-3
0.429
JAN-GHE-5a013bed-6
0.429
EDJ-MED-6e43a462-6
0.425
EDG-MED-0da5ad92-13
0.425
BEN-DND-1e24cf73-4
0.424
EDJ-MED-00c1612e-1
0.422
EDJ-MED-6e43a462-13
0.422
PET-UNK-8df914d1-1
0.422
JIN-POS-6dc588a4-23
0.420
EDJ-MED-6e43a462-8
0.420
EDJ-MED-6e43a462-10
0.420
MAT-POS-c20a539d-1
0.418
PET-UNK-8df914d1-3
0.415
TRY-UNI-714a760b-6
0.415
VLA-UNK-411a133b-2
0.412
PET-UNK-8df914d1-5
0.412
EDJ-MED-c8e7a002-3
0.411
BEN-DND-1e24cf73-2
0.411
ABI-SAT-4d06482b-2
0.410
EDG-MED-0da5ad92-18
0.410
EDJ-MED-7bb79bc5-1
0.409
ALP-POS-95b75b4d-8
0.407
SAM-UNK-2684b532-13
0.407
EDG-MED-0da5ad92-21
0.407
EDJ-MED-49816e9b-2
0.407
EDG-MED-0da5ad92-16
0.407
PET-UNK-158bee2a-3
0.407
EDJ-MED-c8e7a002-1
0.407
EDG-MED-0da5ad92-17
0.405
TRY-UNI-714a760b-3
0.405
EDJ-MED-49816e9b-5
0.402
EDG-MED-0da5ad92-12
0.402
EDG-MED-0da5ad92-14
0.402
PET-UNK-158bee2a-4
0.400
MIC-UNK-50cce87d-4
0.400
RUB-POS-1325a9ea-9
0.400
EDG-MED-0da5ad92-2
0.400
EDJ-MED-97c1bf5c-2
0.398
PET-UNK-e274cad4-6
0.398
EDG-MED-0da5ad92-15
0.398
MAT-POS-c20a539d-2
0.396
MIC-UNK-f2576da4-1
0.396
MAT-POS-bb423b95-5
0.395
EDJ-MED-97c1bf5c-1
0.394
JAN-GHE-5a013bed-9
0.392
VLA-UNK-411a133b-1
0.390
JOH-UNI-abfda500-4
0.388
JAN-GHE-5a013bed-7
0.388
NAU-LAT-e1818702-10
0.388
ALP-POS-95b75b4d-6
0.386
JIN-POS-6dc588a4-18
0.385
MAK-UNK-6ca90168-23
0.384
PET-UNK-f4e47ebd-1
0.383
PET-UNK-f4e47ebd-2
0.383
JIN-POS-6dc588a4-6
0.382
BEN-DND-02317c5c-9
0.382
EDJ-MED-50fe53e8-4
0.382
NAU-LAT-e1818702-8
0.382
BEN-DND-1e24cf73-5
0.380
RUB-POS-1325a9ea-19
0.379
SAM-UNK-2684b532-11
0.379
MIC-UNK-d935700b-1
0.379
JAN-GHE-5a013bed-10
0.378
JOH-UNI-6fede743-1
0.378
EDJ-MED-c8e7a002-17
0.378
PET-UNK-158bee2a-2
0.375
MAT-POS-f7918075-8
0.374
MIC-UNK-08cd9c58-1
0.374
MAT-POS-f7918075-3
0.374
JOH-UNI-6fede743-2
0.374
JOH-UNI-abfda500-5
0.372
ANN-UNI-98d2bf15-3
0.372
PET-UNK-e274cad4-1
0.370
RUB-POS-1325a9ea-14
0.370
PET-UNK-b38839dc-2
0.368