Drug ID:   | NPD9369 |
Drug Name:   | |
Molecular Formula:   | C8H11N3O3S |
Canonical SMILES:   | Oc1nc(=N)ccn1[C@H]1CO[C@H](S1)CO |
Standard InCHI:   | InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7-/m1/s1 |
Standard InCHIKey:   | RYMCFYKJDVMSIR-RNFRBKRXSA-N |
Max Developmental Stage:   | Clinical (unspecified phase) |
Max Developmental Stage Source:   | TTD |
Similarity 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.
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 | 0.9315 | NPC469972 |
Remote Similarity | 0.6889 | NPC190334 |
Remote Similarity | 0.6889 | NPC62927 |
Remote Similarity | 0.6742 | NPC229249 |
Remote Similarity | 0.6392 | NPC226769 |
Remote Similarity | 0.6392 | NPC6166 |
Remote Similarity | 0.6392 | NPC280946 |
Remote Similarity | 0.6327 | NPC120887 |
Remote Similarity | 0.6327 | NPC90240 |
Remote Similarity | 0.6263 | NPC328779 |
Remote Similarity | 0.6139 | NPC328914 |
Remote Similarity | 0.6122 | NPC329384 |
Remote Similarity | 0.6105 | NPC328806 |
Remote Similarity | 0.5867 | NPC212436 |
Remote Similarity | 0.5714 | NPC315063 |
Molecular Weight   | 229.05 |
ALogP   | -0.5821 |
MLogP   | 1.57 |
XLogP   | -0.002 |
HDA   | 6 |
HBD   | 3 |
Rotatable Bonds   | 4 |
TPSA   | 114.44 |
RO5 Violation   | 0 |