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AURORAFEINCHEMIE-ZINC04086862

 MMsINC code: MMs00468266
Type: Tautomer
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)=67.8243 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: 0.110162  Sterimol/B1: 2.00372  Sterimol/B2: 2.36997  Sterimol/B3: 4.18337
  Sterimol/B4: 5.42387  Sterimol/L: 13.2215 
 
 Surface and Volume Properties
  Accessible surface: 426.3  Positive charged surface: 284.199  Negative charged surface: 142.101  Volume: 211.375
  Hydrophobic surface: 291.945  Hydrophilic surface: 134.355
 
 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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Parent related molecule:


MMs00468265
AURORAFEINCHEMIE-ZINC04086862