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


CHEMBLOCK-ZINC00092859

 MMsINC code: MMs00496592
Type: Neutral
Formula: C12H8Cl2N2O2
SMILES:   Clc1ccc(Cl)nc1C(=O)Nc1ccccc1O
InChI:   InChI=1/C12H8Cl2N2O2/c13-7-5-6-10(14)16-11(7)12(18)15-8-3-1-2-4-9(8)17/h1-6,17H,(H,15,18)

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)=81.3819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.114 g/mol  logS: -3.66754  SlogP: 3.3463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220859  Sterimol/B1: 2.56178  Sterimol/B2: 3.24616  Sterimol/B3: 3.46991
  Sterimol/B4: 6.29371  Sterimol/L: 14.1638 
 
 Surface and Volume Properties
  Accessible surface: 466.616  Positive charged surface: 204.873  Negative charged surface: 261.742  Volume: 232.25
  Hydrophobic surface: 367.782  Hydrophilic surface: 98.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.