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PUBCHEM-ZINC05491223

 MMsINC code: MMs03285598
Type: Neutral
Formula: C13H9ClN2O
SMILES:   Clc1cc2[nH]c(nc2cc1)-c1ccc(O)cc1
InChI:   InChI=1/C13H9ClN2O/c14-9-3-6-11-12(7-9)16-13(15-11)8-1-4-10(17)5-2-8/h1-7,17H,(H,15,16)

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Potential Energy
Epot(MMFF94)=39.6105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.681 g/mol  logS: -4.86258  SlogP: 3.5889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00207197  Sterimol/B1: 2.12914  Sterimol/B2: 2.2102  Sterimol/B3: 2.82464
  Sterimol/B4: 5.08627  Sterimol/L: 15.464 
 
 Surface and Volume Properties
  Accessible surface: 440.724  Positive charged surface: 213.047  Negative charged surface: 227.677  Volume: 218.125
  Hydrophobic surface: 354.409  Hydrophilic surface: 86.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.