Drug Information

Drug ID:  NPD9286
Drug Name:  
Molecular Formula:  C7H8N2O3
Canonical SMILES:  ON/C(=C1/C=CC(=O)C(=C1)O)/N
Standard InCHI:  InChI=1S/C7H8N2O3/c8-7(9-12)4-1-2-5(10)6(11)3-4/h1-3,9,11-12H,8H2/b7-4-
Standard InCHIKey:  UYRMXZIBPZVBNO-DAXSKMNVSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9286

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
Remote Similarity 0.6667 NPC229046
Remote Similarity 0.6667 NPC46565
Remote Similarity 0.6393 NPC137396
Remote Similarity 0.6207 NPC158853
Remote Similarity 0.6167 NPC313553
Remote Similarity 0.6094 NPC297280
Remote Similarity 0.6061 NPC281195
Remote Similarity 0.5938 NPC129710
Remote Similarity 0.5821 NPC320421
Remote Similarity 0.5806 NPC220191
Remote Similarity 0.5769 NPC304788
Remote Similarity 0.5763 NPC106547
Remote Similarity 0.5714 NPC22329
Remote Similarity 0.5667 NPC110396
Remote Similarity 0.5614 NPC111474
Remote Similarity 0.5614 NPC2741

Drug Structure

External Identifiers

TTD   DNC000198
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918198
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  168.05
ALogP  -1.3471
MLogP  1.68
XLogP  -0.003
HDA  3
HBD  4
Rotatable Bonds  4
TPSA  95.58
RO5 Violation  0