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IFLAB-ZINC04148059

 MMsINC code: MMs02022370
Type: Neutral
Formula: C13H14N2O2
SMILES:   o1cnc(C)c1C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C13H14N2O2/c1-8-4-5-9(2)11(6-8)15-13(16)12-10(3)14-7-17-12/h4-7H,1-3H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=56.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -3.2701  SlogP: 2.85216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343816  Sterimol/B1: 1.9848  Sterimol/B2: 2.36861  Sterimol/B3: 3.50533
  Sterimol/B4: 7.51284  Sterimol/L: 12.8969 
 
 Surface and Volume Properties
  Accessible surface: 457.135  Positive charged surface: 302.764  Negative charged surface: 154.371  Volume: 225.625
  Hydrophobic surface: 365.022  Hydrophilic surface: 92.113
 
 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.