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PUBCHEM-ZINC06437326

 MMsINC code: MMs03727809
Type: Neutral
Formula: C14H16N2O2
SMILES:   OC(C(\N=C/1\N(O)C=CC=C\1)C)c1ccccc1
InChI:   InChI=1/C14H16N2O2/c1-11(14(17)12-7-3-2-4-8-12)15-13-9-5-6-10-16(13)18/h2-11,14,17-18H,1H3/b15-13+/t11-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=105.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.48107  SlogP: 2.3772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720592  Sterimol/B1: 2.32876  Sterimol/B2: 2.51539  Sterimol/B3: 4.63734
  Sterimol/B4: 5.82357  Sterimol/L: 14.379 
 
 Surface and Volume Properties
  Accessible surface: 474.424  Positive charged surface: 260.1  Negative charged surface: 214.324  Volume: 241.625
  Hydrophobic surface: 359.093  Hydrophilic surface: 115.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.