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MAYBRIDGE-ZINC00113395

 MMsINC code: MMs02133816
Type: Neutral
Formula: C14H12N2O
SMILES:   o1c(cc(-c2n[nH]cc2)c1C)-c1ccccc1
InChI:   InChI=1/C14H12N2O/c1-10-12(13-7-8-15-16-13)9-14(17-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=50.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.263 g/mol  logS: -4.52332  SlogP: 3.64512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00456068  Sterimol/B1: 2.09996  Sterimol/B2: 2.32972  Sterimol/B3: 2.51228
  Sterimol/B4: 6.86863  Sterimol/L: 14.7235 
 
 Surface and Volume Properties
  Accessible surface: 450.175  Positive charged surface: 246.365  Negative charged surface: 198.135  Volume: 224.375
  Hydrophobic surface: 361.049  Hydrophilic surface: 89.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.