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


PUBCHEM-ZINC05112514

 MMsINC code: MMs03200949
Type: Neutral
Formula: C3H4ClN2O+
SMILES:   ClCC(=O)C[N+]#N
InChI:   InChI=1/C3H4ClN2O/c4-1-3(7)2-6-5/h1-2H2/q+1

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)=-5.51798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.531 g/mol  logS: -0.69827  SlogP: 0.64738  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0946909  Sterimol/B1: 2.37473  Sterimol/B2: 2.37555  Sterimol/B3: 2.4528
  Sterimol/B4: 3.5212  Sterimol/L: 9.84861 
 
 Surface and Volume Properties
  Accessible surface: 269.895  Positive charged surface: 115.02  Negative charged surface: 154.874  Volume: 95.5
  Hydrophobic surface: 97.2999  Hydrophilic surface: 172.5951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.