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PUBCHEM-ZINC06520144

 MMsINC code: MMs03778659
Type: Neutral
Formula: C12H11FN2O2
SMILES:   Fc1ccc(cc1)C=1OC(=O)/C(/N=1)=C\N(C)C
InChI:   InChI=1/C12H11FN2O2/c1-15(2)7-10-12(16)17-11(14-10)8-3-5-9(13)6-4-8/h3-7H,1-2H3/b10-7+

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Potential Energy
Epot(MMFF94)=107.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.23 g/mol  logS: -3.24873  SlogP: 1.5321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191884  Sterimol/B1: 2.2135  Sterimol/B2: 2.69683  Sterimol/B3: 3.12023
  Sterimol/B4: 4.94242  Sterimol/L: 15.0517 
 
 Surface and Volume Properties
  Accessible surface: 444.772  Positive charged surface: 281.422  Negative charged surface: 163.351  Volume: 212.625
  Hydrophobic surface: 378.378  Hydrophilic surface: 66.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.