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PUBCHEM-ZINC05685580

 MMsINC code: MMs03347254
Type: Neutral
Formula: C12H16N2O3
SMILES:   O(C)c1cc(ccc1OC)/C(=N/NC(=O)C)/C
InChI:   InChI=1/C12H16N2O3/c1-8(13-14-9(2)15)10-5-6-11(16-3)12(7-10)17-4/h5-7H,1-4H3,(H,14,15)/b13-8-

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Potential Energy
Epot(MMFF94)=100.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.18453  SlogP: 1.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108792  Sterimol/B1: 2.09396  Sterimol/B2: 2.12424  Sterimol/B3: 4.45919
  Sterimol/B4: 8.83461  Sterimol/L: 13.0029 
 
 Surface and Volume Properties
  Accessible surface: 482.384  Positive charged surface: 348.484  Negative charged surface: 133.9  Volume: 233.25
  Hydrophobic surface: 395.589  Hydrophilic surface: 86.795
 
 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.