Drug Information

Drug ID:  NPD8585
Drug Name:  
Molecular Formula:  C4H6N4O12
Canonical SMILES:  O=N(=O)OC(C(ON(=O)=O)CON(=O)=O)CON(=O)=O
Standard InCHI:  InChI=1S/C4H6N4O12/c9-5(10)17-1-3(19-7(13)14)4(20-8(15)16)2-18-6(11)12/h3-4H,1-2H2
Standard InCHIKey:  SNFOERUNNSHUGP-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8585

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 0.6429 NPC85078
Remote Similarity 0.5882 NPC301586
Remote Similarity 0.5882 NPC33415
Remote Similarity 0.5758 NPC190117
Remote Similarity 0.5625 NPC84750

Drug Structure

External Identifiers

TTD   DAP001060
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23723
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  302.00
ALogP  -0.1344
MLogP  0.14
XLogP  1.256
HDA  0
HBD  0
Rotatable Bonds  11
TPSA  220.2
RO5 Violation  1