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PUBCHEM-ZINC05311370

 MMsINC code: MMs03237300
Type: Neutral
Formula: C12H16N2O2
SMILES:   O=[N+]([O-])c1cc(N(CC)C\C=C\C)ccc1
InChI:   InChI=1/C12H16N2O2/c1-3-5-9-13(4-2)11-7-6-8-12(10-11)14(15)16/h3,5-8,10H,4,9H2,1-2H3/b5-3+

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Potential Energy
Epot(MMFF94)=60.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -3.25636  SlogP: 2.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158871  Sterimol/B1: 2.47584  Sterimol/B2: 2.55024  Sterimol/B3: 3.96878
  Sterimol/B4: 9.5574  Sterimol/L: 11.7002 
 
 Surface and Volume Properties
  Accessible surface: 446.331  Positive charged surface: 254.383  Negative charged surface: 191.947  Volume: 225.125
  Hydrophobic surface: 314.094  Hydrophilic surface: 132.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.