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PUBCHEM-ZINC05973965

 MMsINC code: MMs03469504
Type: Neutral
Formula: C7H3Cl3N2
SMILES:   Clc1c2nc(Cl)[nH]c2ccc1Cl
InChI:   InChI=1/C7H3Cl3N2/c8-3-1-2-4-6(5(3)9)12-7(10)11-4/h1-2H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5966 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: 1.94651e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09869  Sterimol/B3: 2.5498
  Sterimol/B4: 6.49639  Sterimol/L: 11.9438 
 
 Surface and Volume Properties
  Accessible surface: 359.739  Positive charged surface: 101.676  Negative charged surface: 258.064  Volume: 164.25
  Hydrophobic surface: 300.446  Hydrophilic surface: 59.293
 
 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.