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IFLAB-ZINC04148043

 MMsINC code: MMs02022356
Type: Neutral
Formula: C12H12N2O2
SMILES:   o1cnc(C)c1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C12H12N2O2/c1-8-3-5-10(6-4-8)14-12(15)11-9(2)13-7-16-11/h3-7H,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=49.3829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -3.10963  SlogP: 2.54374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256962  Sterimol/B1: 2.64429  Sterimol/B2: 3.02815  Sterimol/B3: 3.30316
  Sterimol/B4: 4.49253  Sterimol/L: 13.9327 
 
 Surface and Volume Properties
  Accessible surface: 443.568  Positive charged surface: 290.084  Negative charged surface: 153.484  Volume: 209.75
  Hydrophobic surface: 337.395  Hydrophilic surface: 106.173
 
 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.