Drug Information| Drug ID: | NPD9189 |
| Drug Name: | KIN-806 |
| Molecular Formula: | C7H10N4O3 |
| Canonical SMILES: | CN(C(=O)Cn1ccnc1N(=O)=O)C |
| Standard InCHI: | InChI=1S/C7H10N4O3/c1-9(2)6(12)5-10-4-3-8-7(10)11(13)14/h3-4H,5H2,1-2H3 |
| Standard InCHIKey: | NXUUXBZRCPNIBU-UHFFFAOYSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9189Similarity 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 |
|---|---|---|
| Intermediate Similarity | 0.7822 | NPC332382 |
| Intermediate Similarity | 0.732 | NPC190949 |
| Remote Similarity | 0.6598 | NPC237936 |
| Remote Similarity | 0.6018 | NPC326248 |
| Remote Similarity | 0.6018 | NPC187191 |
| Remote Similarity | 0.5965 | NPC273327 |
| Remote Similarity | 0.5882 | NPC47936 |
| Remote Similarity | 0.5856 | NPC9639 |
| Remote Similarity | 0.5785 | NPC256849 |
| Remote Similarity | 0.5703 | NPC109322 |
| Remote Similarity | 0.5678 | NPC155498 |
| Remote Similarity | 0.5659 | NPC180493 |
| Remote Similarity | 0.561 | NPC327613 |
| TTD | DIB015815 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 198.08 |
| ALogP | 0.0413 |
| MLogP | 1.46 |
| XLogP | -0.177 |
| HDA | 4 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| TPSA | 81.27 |
| RO5 Violation | 0 |