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ASINEX-ZINC00807912

 MMsINC code: MMs00173697
Type: Neutral
Formula: C14H14N2O2
SMILES:   O=C(Nc1c(cccc1C)C)c1cc([O-])c[nH+]c1
InChI:   InChI=1/C14H14N2O2/c1-9-4-3-5-10(2)13(9)16-14(18)11-6-12(17)8-15-7-11/h3-8,17H,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=68.8838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.278 g/mol  logS: -2.29178  SlogP: 2.51364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102212  Sterimol/B1: 2.09598  Sterimol/B2: 3.58749  Sterimol/B3: 4.5876
  Sterimol/B4: 7.13718  Sterimol/L: 14.2146 
 
 Surface and Volume Properties
  Accessible surface: 459.569  Positive charged surface: 275.432  Negative charged surface: 184.137  Volume: 235.625
  Hydrophobic surface: 326.093  Hydrophilic surface: 133.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 1
  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.