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


ASINEX-ZINC00795353

 MMsINC code: MMs00167138
Type: Neutral
Formula: C14H12Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C14H12Cl2N2O2/c1-9-3-2-4-13(17-9)18-14(19)8-20-12-6-5-10(15)7-11(12)16/h2-7H,8H2,1H3,(H,17,18,19)

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)=65.7256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.168 g/mol  logS: -4.26678  SlogP: 3.71432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00591207  Sterimol/B1: 2.32674  Sterimol/B2: 2.5141  Sterimol/B3: 2.89379
  Sterimol/B4: 6.63767  Sterimol/L: 17.5539 
 
 Surface and Volume Properties
  Accessible surface: 542.875  Positive charged surface: 262.081  Negative charged surface: 280.794  Volume: 268.625
  Hydrophobic surface: 478.784  Hydrophilic surface: 64.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.