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


PUBCHEM-ZINC06125795

 MMsINC code: MMs03549791
Type: Neutral
Formula: C5H8N2
SMILES:   n1n(ccc1)CC
InChI:   InChI=1/C5H8N2/c1-2-7-5-3-4-6-7/h3-5H,2H2,1H3

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)=10.1167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.133 g/mol  logS: -0.04214  SlogP: 1.1694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955769  Sterimol/B1: 2.53258  Sterimol/B2: 2.89209  Sterimol/B3: 3.41299
  Sterimol/B4: 3.97411  Sterimol/L: 9.39726 
 
 Surface and Volume Properties
  Accessible surface: 278.821  Positive charged surface: 199.371  Negative charged surface: 79.4504  Volume: 106.875
  Hydrophobic surface: 221.145  Hydrophilic surface: 57.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.