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PUBCHEM-ZINC00395131

 MMsINC code: MMs02672886
Type: Neutral
Formula: C12H9ClN2O2
SMILES:   Clc1ccc(NC(Oc2cccnc2)=O)cc1
InChI:   InChI=1/C12H9ClN2O2/c13-9-3-5-10(6-4-9)15-12(16)17-11-2-1-7-14-8-11/h1-8H,(H,15,16)

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Potential Energy
Epot(MMFF94)=62.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.669 g/mol  logS: -2.87227  SlogP: 3.3459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700732  Sterimol/B1: 2.46596  Sterimol/B2: 3.61996  Sterimol/B3: 4.15259
  Sterimol/B4: 4.99271  Sterimol/L: 15.3295 
 
 Surface and Volume Properties
  Accessible surface: 460.383  Positive charged surface: 251.114  Negative charged surface: 209.269  Volume: 218.75
  Hydrophobic surface: 391.626  Hydrophilic surface: 68.757
 
 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.