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PUBCHEM-ZINC01716638

 MMsINC code: MMs02819243
Type: Neutral
Formula: C8H9ClN2O2
SMILES:   ClCCOC(=O)Nc1ncccc1
InChI:   InChI=1/C8H9ClN2O2/c9-4-6-13-8(12)11-7-3-1-2-5-10-7/h1-3,5H,4,6H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.625 g/mol  logS: -1.48219  SlogP: 1.8689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0199119  Sterimol/B1: 2.44505  Sterimol/B2: 3.03463  Sterimol/B3: 3.47238
  Sterimol/B4: 4.76522  Sterimol/L: 13.333 
 
 Surface and Volume Properties
  Accessible surface: 401.076  Positive charged surface: 247.403  Negative charged surface: 153.673  Volume: 176.875
  Hydrophobic surface: 259.715  Hydrophilic surface: 141.361
 
 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.