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CHEMDIV-ZINC00266281

 MMsINC code: MMs00848289
Type: Neutral
Formula: C12H12N2O3
SMILES:   o1nc(cc1C(=O)N)-c1ccc(OCC)cc1
InChI:   InChI=1/C12H12N2O3/c1-2-16-9-5-3-8(4-6-9)10-7-11(12(13)15)17-14-10/h3-7H,2H2,1H3,(H2,13,15)

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Potential Energy
Epot(MMFF94)=48.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -3.20904  SlogP: 1.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00651385  Sterimol/B1: 2.3754  Sterimol/B2: 2.37544  Sterimol/B3: 3.43975
  Sterimol/B4: 4.62695  Sterimol/L: 16.4722 
 
 Surface and Volume Properties
  Accessible surface: 457.916  Positive charged surface: 273.72  Negative charged surface: 184.196  Volume: 217.375
  Hydrophobic surface: 285.294  Hydrophilic surface: 172.622
 
 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.