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PUBCHEM-ZINC05973835

 MMsINC code: MMs03469392
Type: Neutral
Formula: C7H3Cl3N2
SMILES:   Clc1cc(Cl)cc2[nH]c(Cl)nc12
InChI:   InChI=1/C7H3Cl3N2/c8-3-1-4(9)6-5(2-3)11-7(10)12-6/h1-2H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.474 g/mol  logS: -4.60919  SlogP: 3.5231  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.43457e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09876  Sterimol/B3: 2.56166
  Sterimol/B4: 6.55375  Sterimol/L: 11.6656 
 
 Surface and Volume Properties
  Accessible surface: 363.55  Positive charged surface: 93.9546  Negative charged surface: 269.595  Volume: 164
  Hydrophobic surface: 304.256  Hydrophilic surface: 59.294
 
 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.