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PUBCHEM-ZINC00435623

 MMsINC code: MMs02683335
Type: Neutral
Formula: C12H12N2O3
SMILES:   o1nc(-c2ccc(OCC)cc2)c(c1)C(=O)N
InChI:   InChI=1/C12H12N2O3/c1-2-16-9-5-3-8(4-6-9)11-10(12(13)15)7-17-14-11/h3-7H,2H2,1H3,(H2,13,15)

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Potential Energy
Epot(MMFF94)=53.6175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -3.05612  SlogP: 1.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240013  Sterimol/B1: 2.53706  Sterimol/B2: 2.74325  Sterimol/B3: 3.82612
  Sterimol/B4: 5.02725  Sterimol/L: 14.3044 
 
 Surface and Volume Properties
  Accessible surface: 443.069  Positive charged surface: 252.787  Negative charged surface: 190.282  Volume: 214.25
  Hydrophobic surface: 293.668  Hydrophilic surface: 149.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.