Ligand |
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| Ligand Name: (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | ||
| HET ID: 9S0 | PubChem: 1721374 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CCCc1n[nH]c2c1[C@@H](c1cc(OC)c(c(c1)[N+](=O)[O-])O)C(=C(O2)N)C#N | ||
| Standard InChI: InChI=1S/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)/t13-/m0/s1 | ||
| Molecular Formula: C17H17N5O5 | Mol. Weight: 371.34738 | Heavy Atoms: 27 |
| Charge: 0 | Is Chiral: True | logP: 3.42628 |
| HBD: 3 | HBA: 6 | TPSA: 163.0 |
| #Bonds: 31 | #Rotatable Bonds: 5 | Shape Complexity: 0.3125 |
| Stereocomplexity: 0.05882353 | Ligand Type: Small Molecule | |
Binding Affinity |
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