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MAYBRIDGE-ZINC00109912

 MMsINC code: MMs02133223
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC
InChI:   InChI=1/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=66.1573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.87451  SlogP: 2.66584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799526  Sterimol/B1: 2.14296  Sterimol/B2: 2.74613  Sterimol/B3: 4.92087
  Sterimol/B4: 6.36794  Sterimol/L: 15.4154 
 
 Surface and Volume Properties
  Accessible surface: 505.214  Positive charged surface: 298.141  Negative charged surface: 207.073  Volume: 246.375
  Hydrophobic surface: 431.449  Hydrophilic surface: 73.765
 
 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.