Drug Information| Drug ID: | NPD8949 |
| Drug Name: | CDD-0097 |
| Molecular Formula: | C6H10N2O2 |
| Canonical SMILES: | COC(=O)C1CNC=NC1 |
| Standard InCHI: | InChI=1S/C6H10N2O2/c1-10-6(9)5-2-7-4-8-3-5/h4-5H,2-3H2,1H3,(H,7,8) |
| Standard InCHIKey: | ASEICNBZJHLFCN-UHFFFAOYSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD8949Similarity 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 | 0.6377 | NPC81647 |
| Remote Similarity | 0.629 | NPC10915 |
| Remote Similarity | 0.6066 | NPC202525 |
| Remote Similarity | 0.5968 | NPC245768 |
| Remote Similarity | 0.5921 | NPC315780 |
| Remote Similarity | 0.5735 | NPC273037 |
| Remote Similarity | 0.5735 | NPC322206 |
| Remote Similarity | 0.5634 | NPC112312 |
| TTD | DIB006549 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 142.07 |
| ALogP | -0.88 |
| MLogP | 1.68 |
| XLogP | -0.106 |
| HDA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| TPSA | 50.69 |
| RO5 Violation | 0 |