 |
| Ligand Name:
VARENICLINE |
| HET ID: QMR |
PubChem:
5310966
|
| DrugBank: DB01273 |
ChEMBL: CHEMBL1076903 |
| Canonical SMILES: N1C[C@@H]2C[C@H](C1)c1c2cc2c(c1)nccn2 |
| Standard InChI: InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+ |
| Molecular Formula: C13H13N3 |
Mol. Weight: 211.26242 |
Heavy Atoms: 16 |
| Charge: 0 |
Is Chiral: True |
logP: 2.1327 |
| HBD: 1 |
HBA: 3 |
TPSA: 37.81 |
| #Bonds: 21 |
#Rotatable Bonds: 0 |
Shape Complexity: 0.3846154 |
| Stereocomplexity: 0.15384616 |
Ligand Type: Small Molecule |