Drug ID:   | NPD9371 |
Drug Name:   | |
Molecular Formula:   | C8H11N3O4 |
Canonical SMILES:   | OC/C=C/COCn1ccnc1N(=O)=O |
Standard InCHI:   | InChI=1S/C8H11N3O4/c12-5-1-2-6-15-7-10-4-3-9-8(10)11(13)14/h1-4,12H,5-7H2/b2-1+ |
Standard InCHIKey:   | OGIXVTVGRBZYJM-OWOJBTEDSA-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 |
---|---|---|
Intermediate Similarity | 0.7664 | NPC332382 |
Remote Similarity | 0.6698 | NPC190949 |
Remote Similarity | 0.6186 | NPC273327 |
Remote Similarity | 0.6038 | NPC237936 |
Remote Similarity | 0.5833 | NPC187191 |
Remote Similarity | 0.5833 | NPC326248 |
Remote Similarity | 0.5827 | NPC327613 |
Remote Similarity | 0.5766 | NPC243319 |
Remote Similarity | 0.5725 | NPC327579 |
Remote Similarity | 0.5678 | NPC9639 |
Remote Similarity | 0.5674 | NPC470140 |
Remote Similarity | 0.5664 | NPC470139 |
Molecular Weight   | 213.07 |
ALogP   | 0.5554 |
MLogP   | 1.57 |
XLogP   | 0.347 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 90.42 |
RO5 Violation   | 0 |