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


PUBCHEM-ZINC06020350

 MMsINC code: MMs03495413
Type: Ionized
Formula: C4H9N2+
SMILES:   [NH3+]C(CC#N)C
InChI:   InChI=1/C4H8N2/c1-4(6)2-3-5/h4H,2,6H2,1H3/p+1/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)=6.95082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.13 g/mol  logS: 0.15599  SlogP: -0.469516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2224  Sterimol/B1: 2.81131  Sterimol/B2: 2.86672  Sterimol/B3: 2.92022
  Sterimol/B4: 3.91722  Sterimol/L: 9.04106 
 
 Surface and Volume Properties
  Accessible surface: 266.112  Positive charged surface: 200.741  Negative charged surface: 65.3708  Volume: 99.125
  Hydrophobic surface: 110.084  Hydrophilic surface: 156.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03495412
PUBCHEM-ZINC06020350