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


MAYBRIDGE-ZINC00076379

 MMsINC code: MMs02128086
Type: Neutral
Formula: C17H12Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1-c1noc(c1)-c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C17H12Cl2N2O2/c1-10(22)20-13-4-2-3-11(7-13)17-9-16(21-23-17)14-6-5-12(18)8-15(14)19/h2-9H,1H3,(H,20,22)

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)=87.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.201 g/mol  logS: -6.49962  SlogP: 5.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00493779  Sterimol/B1: 2.55221  Sterimol/B2: 2.59053  Sterimol/B3: 3.1437
  Sterimol/B4: 7.43288  Sterimol/L: 18.7276 
 
 Surface and Volume Properties
  Accessible surface: 571.282  Positive charged surface: 249.113  Negative charged surface: 322.169  Volume: 297.75
  Hydrophobic surface: 499.649  Hydrophilic surface: 71.633
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.