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


PUBCHEM-ZINC00577781

 MMsINC code: MMs02708841
Type: Neutral
Formula: C12H8Cl2N2O3
SMILES:   Clc1ccc(Cl)cc1C(=O)NNC(=O)c1occc1
InChI:   InChI=1/C12H8Cl2N2O3/c13-7-3-4-9(14)8(6-7)11(17)15-16-12(18)10-2-1-5-19-10/h1-6H,(H,15,17)(H,16,18)

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)=65.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.113 g/mol  logS: -4.80355  SlogP: 2.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.0299e-07  Sterimol/B1: 2.09879  Sterimol/B2: 2.10134  Sterimol/B3: 4.89186
  Sterimol/B4: 5.28036  Sterimol/L: 16.0339 
 
 Surface and Volume Properties
  Accessible surface: 491.768  Positive charged surface: 184.402  Negative charged surface: 307.366  Volume: 242.875
  Hydrophobic surface: 388.243  Hydrophilic surface: 103.525
 
 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.