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APOLLO-ZINC00158950

 MMsINC code: MMs00045232
Type: Neutral
Formula: C14H14N2O3
SMILES:   O(c1ccc(cc1)C(OCC)=O)c1nnc(cc1)C
InChI:   InChI=1/C14H14N2O3/c1-3-18-14(17)11-5-7-12(8-6-11)19-13-9-4-10(2)15-16-13/h4-9H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=67.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.277 g/mol  logS: -3.23586  SlogP: 2.75402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604616  Sterimol/B1: 2.33362  Sterimol/B2: 3.7184  Sterimol/B3: 4.51734
  Sterimol/B4: 5.1662  Sterimol/L: 17.147 
 
 Surface and Volume Properties
  Accessible surface: 516.921  Positive charged surface: 313.073  Negative charged surface: 203.848  Volume: 249.5
  Hydrophobic surface: 420.909  Hydrophilic surface: 96.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.