Ligand |
||
 | ||
| Ligand Name: 6-[[cyclopropyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]methyl]-1~{H}-pyrimidine-2,4-dione | ||
| HET ID: QF2 | PubChem: 47057537 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: COc1cc(CN(C2CC2)Cc2cc(=O)[nH]c(=O)[nH]2)cc2c1OCO2 | ||
| Standard InChI: InChI=1S/C17H19N3O5/c1-23-13-4-10(5-14-16(13)25-9-24-14)7-20(12-2-3-12)8-11-6-15(21)19-17(22)18-11/h4-6,12H,2-3,7-9H2,1H3,(H2,18,19,21,22) | ||
| Molecular Formula: C17H19N3O5 | Mol. Weight: 345.34985 | Heavy Atoms: 25 |
| Charge: 0 | Is Chiral: False | logP: 0.9651 |
| HBD: 2 | HBA: 6 | TPSA: 96.65 |
| #Bonds: 30 | #Rotatable Bonds: 6 | Shape Complexity: 0.4117647 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
||
- |