Drug Information

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

  Structural Similarity Between NPASS Natural Products and NPD9196

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.


  Similar Natural Products

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

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

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