Drug Information

Drug ID:  NPD8864
Drug Name:  
Molecular Formula:  C5H9N3O2
Canonical SMILES:  OC(=O)CN1CCNC1=N
Standard InCHI:  InChI=1S/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)
Standard InCHIKey:  AMHZIUVRYRVYBA-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8864

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

Drug Structure

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External Identifiers

TTD   DIB001454
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   2896
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  143.07
ALogP  -0.8879
MLogP  1.46
XLogP  0.135
HDA  5
HBD  3
Rotatable Bonds  3
TPSA  76.42
RO5 Violation  0