Drug Information

Drug ID:  NPD211
Drug Name:  
Molecular Formula:  C10H12N4O3
Canonical SMILES:  OC(=N)N/N=C/1C=C2C(O)CN(C2=CC1=O)C
Standard InCHI:  InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)/b12-6+
Standard InCHIKey:  XSXCZNVKFKNLPR-WUXMJOGZSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD211

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 0.5794 NPC475975
Remote Similarity 0.5769 NPC472194
Remote Similarity 0.5688 NPC476141
Remote Similarity 0.566 NPC277341
Remote Similarity 0.566 NPC226982

Drug Structure

External Identifiers

TTD   DIB012729
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23675784
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  236.09
ALogP  -0.7477
MLogP  1.79
XLogP  1.075
HDA  7
HBD  4
Rotatable Bonds  5
TPSA  109.01
RO5 Violation  0