Drug ID:   | NPD879 |
Drug Name:   | Nizatidine |
Molecular Formula:   | C12H21N5O2S2 |
Canonical SMILES:   | CN/C(=CN(=O)=O)/NCCSCc1csc(n1)CN(C)C |
Standard InCHI:   | InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+ |
Standard InCHIKey:   | SGXXNSQHWDMGGP-IZZDOVSWSA-N |
Max Developmental Stage:   | Approved |
Max Developmental Stage Source:   | TTD; ChEMBL; IUPHAR/BPS |
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 | 0.7264 | NPC323937 |
Remote Similarity | 0.6531 | NPC148983 |
Remote Similarity | 0.5814 | NPC214375 |
Remote Similarity | 0.5606 | NPC135558 |
Molecular Weight   | 331.11 |
ALogP   | 0.768 |
MLogP   | 1.79 |
XLogP   | 1.828 |
HDA   | 4 |
HBD   | 2 |
Rotatable Bonds   | 14 |
TPSA   | 136.87 |
RO5 Violation   | 0 |