logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC01558921

 MMsINC code: MMs02814465
Type: Neutral
Formula: C5H6N4O
SMILES:   O=CNc1ncnc(N)c1
InChI:   InChI=1/C5H6N4O/c6-4-1-5(9-3-10)8-2-7-4/h1-3H,(H3,6,7,8,9,10)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-5.89708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.13 g/mol  logS: -0.72951  SlogP: -0.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000450423  Sterimol/B1: 2.11129  Sterimol/B2: 2.11832  Sterimol/B3: 2.56347
  Sterimol/B4: 5.24617  Sterimol/L: 10.5193 
 
 Surface and Volume Properties
  Accessible surface: 296.016  Positive charged surface: 224.914  Negative charged surface: 71.1019  Volume: 121
  Hydrophobic surface: 75.9332  Hydrophilic surface: 220.0828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.