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


PUBCHEM-ZINC05791740

 MMsINC code: MMs03387584
Type: Neutral
Formula: C11H11ClN2O
SMILES:   Clc1ccccc1C(=O)N1CCN=C1C
InChI:   InChI=1/C11H11ClN2O/c1-8-13-6-7-14(8)11(15)9-4-2-3-5-10(9)12/h2-5H,6-7H2,1H3

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)=103.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.675 g/mol  logS: -2.79759  SlogP: 2.2142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271165  Sterimol/B1: 2.44083  Sterimol/B2: 2.49361  Sterimol/B3: 3.42993
  Sterimol/B4: 5.76312  Sterimol/L: 11.942 
 
 Surface and Volume Properties
  Accessible surface: 406.343  Positive charged surface: 239.105  Negative charged surface: 167.238  Volume: 201.375
  Hydrophobic surface: 359.643  Hydrophilic surface: 46.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.