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


PUBCHEM-ZINC04824000

 MMsINC code: MMs03175620
Type: Neutral
Formula: C12H12Cl2N2O3
SMILES:   Clc1cc2n(cnc2cc1Cl)C1OC(CO)C(O)C1
InChI:   InChI=1/C12H12Cl2N2O3/c13-6-1-8-9(2-7(6)14)16(5-15-8)12-3-10(18)11(4-17)19-12/h1-2,5,10-12,17-18H,3-4H2/t10-,11+,12-/m1/s1

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)=55.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.145 g/mol  logS: -3.13607  SlogP: 2.0793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805374  Sterimol/B1: 2.81789  Sterimol/B2: 3.08006  Sterimol/B3: 3.72554
  Sterimol/B4: 5.59026  Sterimol/L: 14.9597 
 
 Surface and Volume Properties
  Accessible surface: 490.882  Positive charged surface: 265.065  Negative charged surface: 225.817  Volume: 249.125
  Hydrophobic surface: 350.729  Hydrophilic surface: 140.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.