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


PUBCHEM-ZINC06411619

 MMsINC code: MMs03714813
Type: Neutral
Formula: C4H8N2
SMILES:   NC(CC)C#N
InChI:   InChI=1/C4H8N2/c1-2-4(6)3-5/h4H,2,6H2,1H3/t4-/m0/s1

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)=11.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.122 g/mol  logS: -0.18825  SlogP: 0.247284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223448  Sterimol/B1: 2.9257  Sterimol/B2: 2.9474  Sterimol/B3: 3.0855
  Sterimol/B4: 3.64338  Sterimol/L: 8.99119 
 
 Surface and Volume Properties
  Accessible surface: 259.857  Positive charged surface: 168.615  Negative charged surface: 91.2416  Volume: 95.5
  Hydrophobic surface: 106.808  Hydrophilic surface: 153.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.