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


PUBCHEM-ZINC06884386

 MMsINC code: MMs03888706
Type: Neutral
Formula: C13H13ClN2O2
SMILES:   Clc1ccccc1\C=C\C(=O)NNC(=O)C1CC1
InChI:   InChI=1/C13H13ClN2O2/c14-11-4-2-1-3-9(11)7-8-12(17)15-16-13(18)10-5-6-10/h1-4,7-8,10H,5-6H2,(H,15,17)(H,16,18)/b8-7+

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)=67.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.712 g/mol  logS: -3.36447  SlogP: 1.9106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121118  Sterimol/B1: 2.46705  Sterimol/B2: 2.55779  Sterimol/B3: 3.20956
  Sterimol/B4: 6.53156  Sterimol/L: 17.1586 
 
 Surface and Volume Properties
  Accessible surface: 501.781  Positive charged surface: 241.435  Negative charged surface: 260.346  Volume: 245.375
  Hydrophobic surface: 356.04  Hydrophilic surface: 145.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.