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


PUBCHEM-ZINC06119154

 MMsINC code: MMs03548120
Type: Neutral
Formula: C4H4N2O
SMILES:   [O-][n+]1cccnc1
InChI:   InChI=1/C4H4N2O/c7-6-3-1-2-5-4-6/h1-4H

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)=31.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.089 g/mol  logS: -0.62103  SlogP: -0.285  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.79131e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09901  Sterimol/B3: 3.07135
  Sterimol/B4: 4.01526  Sterimol/L: 8.07214 
 
 Surface and Volume Properties
  Accessible surface: 242.962  Positive charged surface: 141.834  Negative charged surface: 101.128  Volume: 88.75
  Hydrophobic surface: 154.557  Hydrophilic surface: 88.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.