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


ASINEX-ZINC03066184

 MMsINC code: MMs00285148
Type: Neutral
Formula: C10H12Cl3N3O4
SMILES:   ClC(Cl)(Cl)C(NC(OCC)=O)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H12Cl3N3O4/c1-3-20-9(19)15-7(10(11,12)13)16-4-5(2)6(17)14-8(16)18/h4,7H,3H2,1-2H3,(H,15,19)(H,14,17,18)/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)=13.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.582 g/mol  logS: -3.1891  SlogP: 2.3043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15049  Sterimol/B1: 3.0059  Sterimol/B2: 3.84982  Sterimol/B3: 3.8793
  Sterimol/B4: 6.86715  Sterimol/L: 14.1474 
 
 Surface and Volume Properties
  Accessible surface: 515  Positive charged surface: 240.858  Negative charged surface: 274.142  Volume: 262.375
  Hydrophobic surface: 207.545  Hydrophilic surface: 307.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.