Drug ID:   | NPD8860 |
Drug Name:   | Betazole Hydrochloride |
Molecular Formula:   | C5H9N3.ClH |
Canonical SMILES:   | NCCc1cc[nH]n1.Cl |
Standard InCHI:   | InChI=1S/C5H9N3.ClH/c6-3-1-5-2-4-7-8-5;/h2,4H,1,3,6H2,(H,7,8);1H |
Standard InCHIKey:   | HLJRAERMLKNULP-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 | 1.0 | NPC321915 |
Remote Similarity | 0.6609 | NPC24060 |
Remote Similarity | 0.6495 | NPC15826 |
Remote Similarity | 0.586 | NPC471579 |
Remote Similarity | 0.5748 | NPC317031 |
Remote Similarity | 0.5634 | NPC105127 |
Molecular Weight   | 111.08 |
ALogP   | -1.4467 |
MLogP   | 1.68 |
XLogP   | 0.277 |
HDA   | 3 |
HBD   | 2 |
Rotatable Bonds   | 3 |
TPSA   | 54.7 |
RO5 Violation   | 0 |