Drug Information| Drug ID: | NPD458 |
| Drug Name: | |
| Molecular Formula: | C11H11N3O |
| Canonical SMILES: | COc1cc(=[NH2+])cnn1c1ccccc1 |
| Standard InCHI: | InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1 |
| Standard InCHIKey: | VXROHTDSRBRJLN-UHFFFAOYSA-O |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD458Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient 
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
| TTD | DIB007546 |
| DrugBank | |
| ChEMBL | |
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| CAS Number |
| Molecular Weight | 202.10 |
| ALogP | -0.8263 |
| MLogP | 2.23 |
| XLogP | 3.026 |
| HDA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| TPSA | 50.42 |
| RO5 Violation | 0 |