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PUBCHEM-ZINC03748179

MMsINC code: MMs03068703

Type: Neutral
Formula: C12H12N2O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1ccc(cc1C)C
InChI:   InChI=1/C12H12N2O2/c1-7-3-4-9(8(2)5-7)10-6-11(12(15)16)14-13-10/h3-6H,1-2H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=44.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.24 g/mol  logS: -3.28626  SlogP: 2.39174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103834  Sterimol/B1: 2.5119  Sterimol/B2: 2.5122  Sterimol/B3: 3.37755
  Sterimol/B4: 5.22502  Sterimol/L: 14.466 
 
 Surface and Volume Properties
  Accessible surface: 427.399  Positive charged surface: 247.96  Negative charged surface: 179.438  Volume: 206.75
  Hydrophobic surface: 272.96  Hydrophilic surface: 154.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03068704
PUBCHEM-ZINC03748179