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APOLLO-ZINC00158825

 MMsINC code: MMs00045133
Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)c1ccccc1-c1c(n[nH]c1C)C
InChI:   InChI=1/C12H12N2O2/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=53.3561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -2.84348  SlogP: 2.39174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.504374  Sterimol/B1: 2.06618  Sterimol/B2: 4.11965  Sterimol/B3: 5.45111
  Sterimol/B4: 7.27347  Sterimol/L: 11.0433 
 
 Surface and Volume Properties
  Accessible surface: 408.918  Positive charged surface: 250.151  Negative charged surface: 158.768  Volume: 209.625
  Hydrophobic surface: 276.997  Hydrophilic surface: 131.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00045134
APOLLO-ZINC00158825