Ligand |
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| Ligand Name: PTEROIC ACID | ||
| HET ID: PT1 | PubChem: 135398749, 95054, 5281044 | |
| DrugBank: DB04196 | ChEMBL: CHEMBL341824 | |
| Canonical SMILES: Nc1nc(O)c2c(n1)ncc(n2)CNc1ccc(cc1)C(=O)O | ||
| Standard InChI: InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) | ||
| Molecular Formula: C14H12N6O3 | Mol. Weight: 312.28348 | Heavy Atoms: 23 |
| Charge: 0 | Is Chiral: False | logP: 1.6721 |
| HBD: 4 | HBA: 9 | TPSA: 147.14 |
| #Bonds: 25 | #Rotatable Bonds: 4 | Shape Complexity: 0.071428575 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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