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


MAYBRIDGE-ZINC00084366

 MMsINC code: MMs02129380
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1ccccc1N\C=C(\C#N)/C(OCC)=O
InChI:   InChI=1/C12H11ClN2O2/c1-2-17-12(16)9(7-14)8-15-11-6-4-3-5-10(11)13/h3-6,8,15H,2H2,1H3/b9-8+

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)=55.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -3.31054  SlogP: 2.72248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00717229  Sterimol/B1: 2.37502  Sterimol/B2: 2.37626  Sterimol/B3: 4.22402
  Sterimol/B4: 5.00739  Sterimol/L: 15.83 
 
 Surface and Volume Properties
  Accessible surface: 482.233  Positive charged surface: 239.53  Negative charged surface: 242.704  Volume: 231.5
  Hydrophobic surface: 348.423  Hydrophilic surface: 133.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.