Drug ID:   | NPD9196 |
Drug Name:   | Misonidazole |
Molecular Formula:   | C7H11N3O4 |
Canonical SMILES:   | COCC(Cn1ccnc1N(=O)=O)O |
Standard InCHI:   | InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3 |
Standard InCHIKey:   | OBBCSXFCDPPXOL-UHFFFAOYSA-N |
Max Developmental Stage:   | Phase 2 |
Max Developmental Stage Source:   | ChEMBL |
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 | 0.835 | NPC332382 |
Remote Similarity | 0.6698 | NPC190949 |
Remote Similarity | 0.622 | NPC327579 |
Remote Similarity | 0.6054 | NPC207633 |
Remote Similarity | 0.605 | NPC273327 |
Remote Similarity | 0.6038 | NPC237936 |
Remote Similarity | 0.5899 | NPC320818 |
Remote Similarity | 0.5833 | NPC326248 |
Remote Similarity | 0.5833 | NPC187191 |
Remote Similarity | 0.5827 | NPC262926 |
Remote Similarity | 0.5786 | NPC61198 |
Remote Similarity | 0.5704 | NPC30326 |
Remote Similarity | 0.5703 | NPC327613 |
Remote Similarity | 0.5678 | NPC9639 |
Remote Similarity | 0.5674 | NPC470140 |
Remote Similarity | 0.5664 | NPC470139 |
Remote Similarity | 0.5659 | NPC63433 |
Remote Similarity | 0.5655 | NPC315642 |
Remote Similarity | 0.5655 | NPC74306 |
Remote Similarity | 0.5629 | NPC473646 |
Remote Similarity | 0.5625 | NPC317821 |
Molecular Weight   | 201.07 |
ALogP   | 0.134 |
MLogP   | 1.46 |
XLogP   | -0.353 |
HDA   | 4 |
HBD   | 1 |
Rotatable Bonds   | 8 |
TPSA   | 90.42 |
RO5 Violation   | 0 |