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


ENAMINE-ZINC03450773

 MMsINC code: MMs01450356
Type: Neutral
Formula: C12H9Cl3N2O2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(=O)C(C(=N)C)C#N
InChI:   InChI=1/C12H9Cl3N2O2/c1-6(17)7(4-16)11(18)5-19-12-3-9(14)8(13)2-10(12)15/h2-3,7,17H,5H2,1H3/b17-6-/t7-/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)=60.2548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.575 g/mol  logS: -4.6428  SlogP: 3.77415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0802883  Sterimol/B1: 2.35625  Sterimol/B2: 3.73042  Sterimol/B3: 5.24992
  Sterimol/B4: 5.68561  Sterimol/L: 15.3257 
 
 Surface and Volume Properties
  Accessible surface: 514.574  Positive charged surface: 177.528  Negative charged surface: 337.046  Volume: 257.25
  Hydrophobic surface: 377.982  Hydrophilic surface: 136.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01450357
ENAMINE-ZINC03450773