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IFLAB-ZINC04148084

 MMsINC code: MMs02022391
Type: Neutral
Formula: C14H16N2O2
SMILES:   o1c(C(=O)Nc2c(cccc2C)C)c(nc1C)C
InChI:   InChI=1/C14H16N2O2/c1-8-6-5-7-9(2)12(8)16-14(17)13-10(3)15-11(4)18-13/h5-7H,1-4H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=65.2649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.94894  SlogP: 3.16058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165062  Sterimol/B1: 2.22388  Sterimol/B2: 3.75921  Sterimol/B3: 4.66171
  Sterimol/B4: 6.72596  Sterimol/L: 14.3381 
 
 Surface and Volume Properties
  Accessible surface: 485.779  Positive charged surface: 303.873  Negative charged surface: 181.906  Volume: 244.625
  Hydrophobic surface: 424.642  Hydrophilic surface: 61.137
 
 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.