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IBS-ZINC00494513

 MMsINC code: MMs01739274
Type: Neutral
Formula: C13H13NO2
SMILES:   o1cccc1\C=N\c1ccc(OCC)cc1
InChI:   InChI=1/C13H13NO2/c1-2-15-12-7-5-11(6-8-12)14-10-13-4-3-9-16-13/h3-10H,2H2,1H3/b14-10+

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Potential Energy
Epot(MMFF94)=44.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.252 g/mol  logS: -3.43878  SlogP: 3.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173547  Sterimol/B1: 2.52774  Sterimol/B2: 2.70437  Sterimol/B3: 3.02254
  Sterimol/B4: 4.74878  Sterimol/L: 16.3215 
 
 Surface and Volume Properties
  Accessible surface: 470.172  Positive charged surface: 278.48  Negative charged surface: 191.691  Volume: 217.75
  Hydrophobic surface: 406.918  Hydrophilic surface: 63.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.