Drug ID:   | NPD8585 |
Drug Name:   | |
Molecular Formula:   | C4H6N4O12 |
Canonical SMILES:   | O=N(=O)OC(C(ON(=O)=O)CON(=O)=O)CON(=O)=O |
Standard InCHI:   | InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2 |
Standard InCHIKey:   | SNFOERUNNSHUGP-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
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 |
---|---|---|
Remote Similarity | 0.6429 | NPC85078 |
Remote Similarity | 0.5882 | NPC301586 |
Remote Similarity | 0.5882 | NPC33415 |
Remote Similarity | 0.5758 | NPC190117 |
Remote Similarity | 0.5625 | NPC84750 |
Molecular Weight   | 302.00 |
ALogP   | -0.1344 |
MLogP   | 0.14 |
XLogP   | 1.256 |
HDA   | 0 |
HBD   | 0 |
Rotatable Bonds   | 11 |
TPSA   | 220.2 |
RO5 Violation   | 1 |