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CHEMBRIDGE-ZINC00437001

 MMsINC code: MMs00614699
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(CC)c1ccc(cc1)C(=O)n1nc(cc1C)C
InChI:   InChI=1/C14H16N2O2/c1-4-18-13-7-5-12(6-8-13)14(17)16-11(3)9-10(2)15-16/h5-9H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=88.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.87451  SlogP: 2.58714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137986  Sterimol/B1: 2.4631  Sterimol/B2: 2.51134  Sterimol/B3: 4.41431
  Sterimol/B4: 5.55745  Sterimol/L: 14.9822 
 
 Surface and Volume Properties
  Accessible surface: 499.845  Positive charged surface: 315.857  Negative charged surface: 183.988  Volume: 246.875
  Hydrophobic surface: 428.24  Hydrophilic surface: 71.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.