Drug Information

Drug ID:  NPD9415
Drug Name:  
Molecular Formula:  C8H13N3O6
Canonical SMILES:  OC[C@@H]([C@@H](CO)O)OCn1ccnc1N(=O)=O
Standard InCHI:  InChI=1S/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2/t6-,7+/m1/s1
Standard InCHIKey:  FIITXXIVUIXYMI-RQJHMYQMSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9415

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 0.7664 NPC332382
Remote Similarity 0.6698 NPC190949
Remote Similarity 0.622 NPC327579
Remote Similarity 0.6164 NPC207633
Remote Similarity 0.6038 NPC237936
Remote Similarity 0.5917 NPC273327
Remote Similarity 0.5899 NPC320818
Remote Similarity 0.5899 NPC61198
Remote Similarity 0.5827 NPC262926
Remote Similarity 0.5816 NPC30326
Remote Similarity 0.5704 NPC33996
Remote Similarity 0.5703 NPC327613
Remote Similarity 0.5664 NPC129756
Remote Similarity 0.5655 NPC74306
Remote Similarity 0.5655 NPC315642
Remote Similarity 0.5643 NPC319221
Remote Similarity 0.5616 NPC251233
Remote Similarity 0.5616 NPC211820

Drug Structure

External Identifiers

TTD   DIB001652
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  247.08
ALogP  -0.9338
MLogP  1.35
XLogP  -1.597
HDA  6
HBD  3
Rotatable Bonds  11
TPSA  130.88
RO5 Violation  0