Drug Information| Drug ID: | NPD9190 |
| Drug Name: | |
| Molecular Formula: | C7H10N4O4 |
| Canonical SMILES: | OCCN=C(Cn1ccnc1N(=O)=O)O |
| Standard InCHI: | InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13) |
| Standard InCHIKey: | WCDWBPCFGJXFJZ-UHFFFAOYSA-N |
| Max Developmental Stage: | Approved |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD9190Similarity 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 |
|---|---|---|
| High Similarity | 0.8947 | NPC332382 |
| Intermediate Similarity | 0.732 | NPC190949 |
| Remote Similarity | 0.6598 | NPC237936 |
| Remote Similarity | 0.625 | NPC273327 |
| Remote Similarity | 0.5877 | NPC326248 |
| Remote Similarity | 0.5877 | NPC187191 |
| Remote Similarity | 0.5868 | NPC327613 |
| Remote Similarity | 0.582 | NPC63433 |
| Remote Similarity | 0.5738 | NPC313547 |
| Remote Similarity | 0.5714 | NPC9639 |
| Remote Similarity | 0.5692 | NPC180462 |
| Remote Similarity | 0.5635 | NPC327579 |
| TTD | DIB010555 |
| DrugBank | |
| ChEMBL | |
| IUPHAR/BPS | |
| PharmaGKB | |
| KEGG Drug | |
| PubChem CID | |
| ChEBI | |
| CAS Number |
| Molecular Weight | 214.07 |
| ALogP | -0.2714 |
| MLogP | 1.35 |
| XLogP | -0.61 |
| HDA | 5 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| TPSA | 113.78 |
| RO5 Violation | 0 |