 |
| Ligand Name:
3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid |
| HET ID: S1J |
PubChem:
808765
|
| DrugBank: - |
ChEMBL: CHEMBL242279 |
| Canonical SMILES: Nc1cc(ccc1NCc1cccnc1)C(=O)O |
| Standard InChI: InChI=1S/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18) |
| Molecular Formula: C13H13N3O2 |
Mol. Weight: 243.26122 |
Heavy Atoms: 18 |
| Charge: 0 |
Is Chiral: False |
logP: 2.6283 |
| HBD: 3 |
HBA: 5 |
TPSA: 88.24 |
| #Bonds: 19 |
#Rotatable Bonds: 4 |
Shape Complexity: 0.07692308 |
| Stereocomplexity: 0.0 |
Ligand Type: Small Molecule |