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


ACROSORGANICS-ZINC00895216

 MMsINC code: MMs00008149
Type: Neutral
Formula: C4H4N2
SMILES:   n1cccnc1
InChI:   InChI=1/C4H4N2/c1-2-5-4-6-3-1/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)=10.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 80.09 g/mol  logS: -0.28774  SlogP: 0.4766  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.25087e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09915  Sterimol/B3: 3.62201
  Sterimol/B4: 3.62215  Sterimol/L: 7.80355 
 
 Surface and Volume Properties
  Accessible surface: 225.887  Positive charged surface: 175.236  Negative charged surface: 50.6503  Volume: 82.125
  Hydrophobic surface: 161.884  Hydrophilic surface: 64.003
 
 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.