Drug Information| Drug ID: | NPD298 |
| Drug Name: | |
| Molecular Formula: | C10H15N3O |
| Canonical SMILES: | CO/N=C(/[C@H]1CN2CCC1CC2)C#N |
| Standard InCHI: | InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3/b12-10+/t9-/m0/s1 |
| Standard InCHIKey: | IQWCBYSUUOFOMF-QTLFRQQHSA-N |
| Max Developmental Stage: | Clinical (unspecified phase) |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD298Similarity 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
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.5625 | NPC151004 |
| Remote Similarity | 0.5625 | NPC243635 |
| Remote Similarity | 0.5625 | NPC228980 |
| TTD | DNC004272; DNC001264 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | 9577995 |
| ChEBI | |
| CAS Number |
| Molecular Weight | 193.12 |
| ALogP | -1.1015 |
| MLogP | 2.12 |
| XLogP | 0.601 |
| HDA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| TPSA | 48.62 |
| RO5 Violation | 0 |