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PUBCHEM-ZINC05114794

 MMsINC code: MMs03203040
Type: Neutral
Formula: C8H10N2O2
SMILES:   O(CC)C(=O)\C=C\c1[nH]cnc1
InChI:   InChI=1/C8H10N2O2/c1-2-12-8(11)4-3-7-5-9-6-10-7/h3-6H,2H2,1H3,(H,9,10)/b4-3+

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Potential Energy
Epot(MMFF94)=18.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.18 g/mol  logS: -1.35678  SlogP: 0.986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125016  Sterimol/B1: 2.37539  Sterimol/B2: 2.37596  Sterimol/B3: 2.79391
  Sterimol/B4: 4.26516  Sterimol/L: 13.5956 
 
 Surface and Volume Properties
  Accessible surface: 383.072  Positive charged surface: 270.569  Negative charged surface: 112.503  Volume: 162.25
  Hydrophobic surface: 277.775  Hydrophilic surface: 105.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.