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PUBCHEM-ZINC06520151

 MMsINC code: MMs03778666
Type: Neutral
Formula: C12H11ClN2O2
SMILES:   Clc1ccccc1C=1OC(=O)/C(/N=1)=C\N(C)C
InChI:   InChI=1/C12H11ClN2O2/c1-15(2)7-10-12(16)17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,1-2H3/b10-7+

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Potential Energy
Epot(MMFF94)=116.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.685 g/mol  logS: -3.68804  SlogP: 2.0464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196121  Sterimol/B1: 2.21679  Sterimol/B2: 2.70309  Sterimol/B3: 3.12688
  Sterimol/B4: 5.73336  Sterimol/L: 14.7727 
 
 Surface and Volume Properties
  Accessible surface: 453.23  Positive charged surface: 280.526  Negative charged surface: 172.704  Volume: 223.875
  Hydrophobic surface: 394.478  Hydrophilic surface: 58.752
 
 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.