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PUBCHEM-ZINC06093317

 MMsINC code: MMs03539557
Type: Neutral
Formula: C12H15N2O6+
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc([N+]#N)cc1
InChI:   InChI=1/C12H15N2O6/c13-14-6-1-3-7(4-2-6)19-12-11(18)10(17)9(16)8(5-15)20-12/h1-4,8-12,15-18H,5H2/q+1/t8-,9+,10+,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=107.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.26 g/mol  logS: -0.83793  SlogP: -0.65012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790458  Sterimol/B1: 2.5381  Sterimol/B2: 3.78592  Sterimol/B3: 3.81664
  Sterimol/B4: 6.50231  Sterimol/L: 14.3905 
 
 Surface and Volume Properties
  Accessible surface: 490.13  Positive charged surface: 305.884  Negative charged surface: 184.246  Volume: 241.875
  Hydrophobic surface: 250.174  Hydrophilic surface: 239.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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.