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PUBCHEM-ZINC00395133

 MMsINC code: MMs02672887
Type: Neutral
Formula: C12H9ClN2O2
SMILES:   Clc1ccccc1NC(Oc1cccnc1)=O
InChI:   InChI=1/C12H9ClN2O2/c13-10-5-1-2-6-11(10)15-12(16)17-9-4-3-7-14-8-9/h1-8H,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7182 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: 0.0705159  Sterimol/B1: 2.54524  Sterimol/B2: 3.55379  Sterimol/B3: 3.92159
  Sterimol/B4: 6.47074  Sterimol/L: 14.2067 
 
 Surface and Volume Properties
  Accessible surface: 450.113  Positive charged surface: 250.145  Negative charged surface: 199.968  Volume: 217.875
  Hydrophobic surface: 388.004  Hydrophilic surface: 62.109
 
 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.