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PUBCHEM-ZINC02164373

 MMsINC code: MMs02878388
Type: Neutral
Formula: C8H5Cl3N2
SMILES:   ClC(Cl)(Cl)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C8H5Cl3N2/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7/h1-4H,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.501 g/mol  logS: -4.01772  SlogP: 3.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382839  Sterimol/B1: 3.24726  Sterimol/B2: 3.24729  Sterimol/B3: 3.68458
  Sterimol/B4: 4.66532  Sterimol/L: 11.1053 
 
 Surface and Volume Properties
  Accessible surface: 390.856  Positive charged surface: 115.545  Negative charged surface: 275.311  Volume: 180.5
  Hydrophobic surface: 177.884  Hydrophilic surface: 212.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.