Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Cc1cccc(Cl)c1)Nc1onc2ccccc12 |
| MW: | 286.05 |
| Fraction sp3: | 0.07 |
| HBA: | 3 |
| HBD: | 1 |
| Rotatable Bonds: | 3 |
| TPSA: | 55.13 |
| cLogP: | 3.66 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
VLA-UNK-4cf5aa07-1
0.529
PET-UNK-158bee2a-1
0.529
JIN-POS-6dc588a4-8
0.528
JIN-POS-6dc588a4-7
0.521
EDJ-MED-50fe53e8-2
0.493
MAT-POS-f7918075-6
0.493
JIN-POS-6dc588a4-21
0.487
JAN-GHE-5a013bed-5
0.477
JOH-UNI-6fede743-1
0.468
JIN-POS-6dc588a4-2
0.461
NAU-LAT-a5c7d7cb-11
0.455
JIN-POS-6dc588a4-5
0.453
JAN-GHE-5a013bed-3
0.449
ALP-POS-3b848b35-3
0.447
ADA-UCB-6c2cb422-1
0.447
MAT-POS-bb423b95-6
0.447
JOH-UNI-6fede743-3
0.447
NAU-LAT-a5c7d7cb-10
0.447
EDJ-MED-c8e7a002-11
0.447
JIN-POS-6dc588a4-19
0.447
VLA-UNK-0ffe3317-1
0.447
JIN-POS-6dc588a4-23
0.443
JOH-UNI-6fede743-2
0.443
JAN-GHE-5a013bed-11
0.443
RUB-POS-1325a9ea-17
0.442
EDJ-MED-50fe53e8-1
0.436
JOH-UNI-6fede743-4
0.436
MAT-POS-3cc264b0-1
0.436
JAN-GHE-5a013bed-6
0.435
PET-UNK-158bee2a-2
0.435
JAN-GHE-5a013bed-9
0.435
JIN-POS-6dc588a4-24
0.430
JIN-POS-6dc588a4-16
0.430
RUB-POS-1325a9ea-18
0.430
NAU-LAT-e1818702-10
0.429
JAN-GHE-5a013bed-7
0.429
JOH-UNI-abfda500-4
0.427
EDJ-MED-49816e9b-3
0.425
EDG-MED-0da5ad92-12
0.425
MAT-POS-4211dce8-1
0.423
JAN-GHE-5a013bed-8
0.423
EDG-MED-0da5ad92-2
0.423
MIC-UNK-66895286-1
0.423
PET-UNK-158bee2a-4
0.423
NAU-LAT-e1818702-1
0.421
JAN-GHE-f4ca5a00-12
0.421
JOH-UNI-3fc3434e-8
0.420
JOH-UNI-ee5ed7c8-8
0.420
ROB-UNI-daaf9793-1
0.418
MAT-POS-e1b5ac6b-1
0.418
PET-UNK-7f7e354d-7
0.418
JIN-POS-6dc588a4-13
0.418
JAN-GHE-5a013bed-10
0.417
VLA-UNK-411a133b-2
0.417
PET-UNK-8df914d1-5
0.416
JIN-POS-6dc588a4-15
0.412
RUB-POS-1325a9ea-11
0.412
PET-UNK-b1ef24dc-3
0.412
SAM-UNK-2684b532-13
0.411
JAG-UCB-a3ef7265-17
0.411
EDG-MED-0da5ad92-13
0.411
JAG-UCB-a3ef7265-15
0.411
VLA-UNK-411a133b-1
0.411
PET-UNK-8df914d1-4
0.411
EDJ-MED-49816e9b-2
0.411
EDG-MED-0da5ad92-16
0.411
EDG-MED-0da5ad92-21
0.411
ALP-POS-95b75b4d-8
0.411
NAU-LAT-e1818702-7
0.411
PET-UNK-158bee2a-3
0.411
VLA-UCB-00f2c2b3-7
0.410
NAU-LAT-a5c7d7cb-12
0.410
PET-UNK-e44ffd04-1
0.410
BEN-DND-02317c5c-8
0.410
EDJ-MED-c8e7a002-1
0.410
JOH-UNI-abfda500-5
0.408
RUB-POS-1325a9ea-22
0.408
ANN-UNI-98d2bf15-3
0.408
MIC-UNK-08cd9c58-1
0.407
MAT-POS-f7918075-3
0.407
ALP-POS-95b75b4d-6
0.405
EDJ-MED-49816e9b-5
0.405
EDG-MED-0da5ad92-14
0.405
MAT-POS-bb423b95-9
0.405
MAT-POS-bb423b95-4
0.405
ALP-POS-95b75b4d-5
0.405
AGN-NEW-c7b24fe3-1
0.403
NAU-LAT-e1818702-9
0.400
EDJ-MED-a364e151-3
0.400
TRY-UNI-714a760b-6
0.400
PET-UNK-b1ef24dc-1
0.400
BEN-DND-1e24cf73-3
0.400
EDJ-MED-c8e7a002-14
0.400
EDG-MED-0da5ad92-15
0.400
EDJ-MED-c8e7a002-13
0.400
PET-UNK-8df914d1-3
0.400
JOH-UNI-ee5ed7c8-11
0.400
JOH-UNI-3fc3434e-11
0.400
JAN-GHE-5a013bed-2
0.397
EDJ-MED-c8e7a002-9
0.395