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NCID-ZINC05015063

 MMsINC code: MMs02428607
Type: Neutral
Formula: C13H16N2O2
SMILES:   OC(=O)C1N(\N=C\c2ccccc2)CCCC1
InChI:   InChI=1/C13H16N2O2/c16-13(17)12-8-4-5-9-15(12)14-10-11-6-2-1-3-7-11/h1-3,6-7,10,12H,4-5,8-9H2,(H,16,17)/b14-10+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=77.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.00862  SlogP: 1.9596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04636  Sterimol/B1: 2.71914  Sterimol/B2: 3.29798  Sterimol/B3: 4.62686
  Sterimol/B4: 5.19829  Sterimol/L: 13.6995 
 
 Surface and Volume Properties
  Accessible surface: 461.111  Positive charged surface: 309.031  Negative charged surface: 152.08  Volume: 233.25
  Hydrophobic surface: 364.47  Hydrophilic surface: 96.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.