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PUBCHEM-ZINC03192073

 MMsINC code: MMs03006631
Type: Neutral
Formula: C7H6Cl2N2O
SMILES:   ClC(Cl)C(=O)Nc1ncccc1
InChI:   InChI=1/C7H6Cl2N2O/c8-6(9)7(12)11-5-3-1-2-4-10-5/h1-4,6H,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.044 g/mol  logS: -2.05138  SlogP: 2.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219837  Sterimol/B1: 2.54539  Sterimol/B2: 2.87831  Sterimol/B3: 3.28033
  Sterimol/B4: 4.82231  Sterimol/L: 11.952 
 
 Surface and Volume Properties
  Accessible surface: 372.198  Positive charged surface: 162.284  Negative charged surface: 209.914  Volume: 164.375
  Hydrophobic surface: 188.269  Hydrophilic surface: 183.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.