Drug Information

Drug ID:  NPD866
Drug Name:  
Molecular Formula:  C12H20N4O2
Canonical SMILES:  O=C(N1CCCCC1)/N=N/C(=O)N1CCCCC1
Standard InCHI:  InChI=1S/C12H20N4O2/c17-11(15-7-3-1-4-8-15)13-14-12(18)16-9-5-2-6-10-16/h1-10H2/b14-13+
Standard InCHIKey:  OQJBFFCUFALWQL-BUHFOSPRSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD866

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 NPC292154

Drug Structure

External Identifiers

TTD   DCL000853
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5702657
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  252.16
ALogP  -2.937
MLogP  2.12
XLogP  0.484
HDA  6
HBD  0
Rotatable Bonds  4
TPSA  65.34
RO5 Violation  0