Drug Information| Drug ID: | NPD248 |
| Drug Name: | MDL-201449A |
| Molecular Formula: | C10H13N5O |
| Canonical SMILES: | O[C@@H]1CC[C@H](C1)n1cnc2c1ncnc2N |
| Standard InCHI: | "InChI=1S/C10H13N5O/c11-9-8-10(13-4-12-9)15(5-14-8)6-1-2-7(16)3-6/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7-/m1/s1" |
| Standard InCHIKey: | UZNXSBPBWFLVDK-RNFRBKRXSA-N |
| Max Developmental Stage: | Discontinued |
| Max Developmental Stage Source: | TTD |
Structural Similarity Between NPASS Natural Products and NPD248Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
Similar Natural Products High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7
| Similarity Level | Similarity Score | Natural Product ID |
|---|---|---|
| Remote Similarity | 0.6111 | NPC220660 |
| Remote Similarity | 0.6111 | NPC93365 |
| Remote Similarity | 0.6111 | NPC309267 |
| Remote Similarity | 0.6111 | NPC607046 |
| Remote Similarity | 0.5714 | NPC571097 |
| Remote Similarity | 0.5714 | NPC608005 |