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PUBCHEM-ZINC05726133

 MMsINC code: MMs03360489
Type: Neutral
Formula: C11H12N2O3
SMILES:   O1c2c(OCC1)cccc2\C=N\NC(=O)C
InChI:   InChI=1/C11H12N2O3/c1-8(14)13-12-7-9-3-2-4-10-11(9)16-6-5-15-10/h2-4,7H,5-6H2,1H3,(H,13,14)/b12-7+

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Potential Energy
Epot(MMFF94)=77.9141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -2.02721  SlogP: 0.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225907  Sterimol/B1: 2.86626  Sterimol/B2: 2.98519  Sterimol/B3: 4.72337
  Sterimol/B4: 5.09797  Sterimol/L: 13.235 
 
 Surface and Volume Properties
  Accessible surface: 431.346  Positive charged surface: 307.426  Negative charged surface: 123.92  Volume: 207.5
  Hydrophobic surface: 336.122  Hydrophilic surface: 95.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.