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


PUBCHEM-ZINC06032007

 MMsINC code: MMs03504683
Type: Neutral
Formula: C12H13Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1C(O)(C(OC)n1ncnc1)C
InChI:   InChI=1/C12H13Cl2N3O2/c1-12(18,9-4-3-8(13)5-10(9)14)11(19-2)17-7-15-6-16-17/h3-7,11,18H,1-2H3/t11-,12+/m0/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)=106.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.161 g/mol  logS: -3.26191  SlogP: 3.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190181  Sterimol/B1: 2.30972  Sterimol/B2: 4.09903  Sterimol/B3: 4.185
  Sterimol/B4: 7.17852  Sterimol/L: 14.3436 
 
 Surface and Volume Properties
  Accessible surface: 472.356  Positive charged surface: 261.523  Negative charged surface: 210.833  Volume: 254.75
  Hydrophobic surface: 363.016  Hydrophilic surface: 109.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.