Drug ID:   | NPD9629 |
Drug Name:   | Nimorazole |
Molecular Formula:   | C9H14N4O3 |
Canonical SMILES:   | O=N(=O)c1cncn1CCN1CCOCC1 |
Standard InCHI:   | InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2 |
Standard InCHIKey:   | MDJFHRLTPRPZLY-UHFFFAOYSA-N |
Max Developmental Stage:   | Approved |
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 |
---|---|---|
High Similarity | 0.87 | NPC332382 |
Remote Similarity | 0.6667 | NPC190949 |
Remote Similarity | 0.6 | NPC237936 |
Remote Similarity | 0.575 | NPC273327 |
Remote Similarity | 0.5748 | NPC63433 |
Remote Similarity | 0.5705 | NPC207633 |
Remote Similarity | 0.5639 | NPC109322 |
Molecular Weight   | 226.11 |
ALogP   | 0.602 |
MLogP   | 1.68 |
XLogP   | -0.353 |
HDA   | 4 |
HBD   | 0 |
Rotatable Bonds   | 5 |
TPSA   | 73.43 |
RO5 Violation   | 0 |