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PUBCHEM-ZINC04774236

 MMsINC code: MMs03169229
Type: Neutral
Formula: C11H16N2O6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)Nc1ncccc1
InChI:   InChI=1/C11H16N2O6/c14-5-6(15)8(16)9(17)10(18)11(19)13-7-3-1-2-4-12-7/h1-4,6,8-10,14-18H,5H2,(H,12,13,19)/t6-,8-,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=93.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.257 g/mol  logS: 0.37261  SlogP: -2.544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602172  Sterimol/B1: 2.49047  Sterimol/B2: 3.33034  Sterimol/B3: 3.80764
  Sterimol/B4: 5.37636  Sterimol/L: 16.3593 
 
 Surface and Volume Properties
  Accessible surface: 484.696  Positive charged surface: 323.598  Negative charged surface: 161.098  Volume: 238
  Hydrophobic surface: 249.839  Hydrophilic surface: 234.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.