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AURORAFEINCHEMIE-ZINC04086862

 MMsINC code: MMs00468265
Type: Neutral
Formula: C12H14N2O2
SMILES:   O1CC\C(=C(/Nc2ccc(N)cc2)\C)\C1=O
InChI:   InChI=1/C12H14N2O2/c1-8(11-6-7-16-12(11)15)14-10-4-2-9(13)3-5-10/h2-5,14H,6-7,13H2,1H3/b11-8-

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Potential Energy
Epot(MMFF94)=66.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.256 g/mol  logS: -1.92947  SlogP: 1.9016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12012  Sterimol/B1: 2.26954  Sterimol/B2: 2.32608  Sterimol/B3: 5.28251
  Sterimol/B4: 5.413  Sterimol/L: 13.7538 
 
 Surface and Volume Properties
  Accessible surface: 425.706  Positive charged surface: 285.332  Negative charged surface: 140.374  Volume: 212
  Hydrophobic surface: 291.943  Hydrophilic surface: 133.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs00468266
AURORAFEINCHEMIE-ZINC04086862