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


PUBCHEM-ZINC05932942

 MMsINC code: MMs03450889
Type: Neutral
Formula: C11H12Cl2N2O3
SMILES:   Clc1c2ncn(c2ccc1Cl)COC(CO)CO
InChI:   InChI=1/C11H12Cl2N2O3/c12-8-1-2-9-11(10(8)13)14-5-15(9)6-18-7(3-16)4-17/h1-2,5,7,16-17H,3-4,6H2

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)=74.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.134 g/mol  logS: -2.61023  SlogP: 1.9368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700782  Sterimol/B1: 2.48699  Sterimol/B2: 3.2076  Sterimol/B3: 4.17766
  Sterimol/B4: 5.77946  Sterimol/L: 14.8559 
 
 Surface and Volume Properties
  Accessible surface: 492.981  Positive charged surface: 296.878  Negative charged surface: 196.103  Volume: 239.5
  Hydrophobic surface: 379.63  Hydrophilic surface: 113.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.