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


KEYORGANICS-ZINC01388250

 MMsINC code: MMs02097716
Type: Neutral
Formula: C13H10Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(Oc1nc(nc(c1)C)C)=O
InChI:   InChI=1/C13H10Cl2N2O2/c1-7-5-12(17-8(2)16-7)19-13(18)10-4-3-9(14)6-11(10)15/h3-6H,1-2H3

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)=63.3836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.141 g/mol  logS: -4.48732  SlogP: 3.61944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00812085  Sterimol/B1: 2.37865  Sterimol/B2: 2.50969  Sterimol/B3: 2.51183
  Sterimol/B4: 6.83194  Sterimol/L: 15.8719 
 
 Surface and Volume Properties
  Accessible surface: 508.923  Positive charged surface: 246.584  Negative charged surface: 262.339  Volume: 254.875
  Hydrophobic surface: 453.694  Hydrophilic surface: 55.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.