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


PUBCHEM-ZINC05112875

MMsINC code: MMs03201286

Type: Neutral
Formula: C4H8N2
SMILES:   NCCCC#N
InChI:   InChI=1/C4H8N2/c5-3-1-2-4-6/h1-3,5H2

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)=-2.89093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.122 g/mol  logS: 0.25704  SlogP: 0.248884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103332  Sterimol/B1: 2.44875  Sterimol/B2: 2.47069  Sterimol/B3: 2.68259
  Sterimol/B4: 3.17062  Sterimol/L: 9.95711 
 
 Surface and Volume Properties
  Accessible surface: 269.351  Positive charged surface: 201.608  Negative charged surface: 67.7433  Volume: 95.875
  Hydrophobic surface: 121.486  Hydrophilic surface: 147.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03201287
PUBCHEM-ZINC05112875