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PUBCHEM-ZINC05581572

 MMsINC code: MMs03313508
Type: Neutral
Formula: C12H16N2O5
SMILES:   O1C(CO)C(O)C(O)C1Nc1ccccc1\C=N\O
InChI:   InChI=1/C12H16N2O5/c15-6-9-10(16)11(17)12(19-9)14-8-4-2-1-3-7(8)5-13-18/h1-5,9-12,14-18H,6H2/b13-5+/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=115.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -0.56726  SlogP: -0.6544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213881  Sterimol/B1: 3.48714  Sterimol/B2: 4.35524  Sterimol/B3: 4.46688
  Sterimol/B4: 6.61518  Sterimol/L: 12.6114 
 
 Surface and Volume Properties
  Accessible surface: 484.556  Positive charged surface: 329.648  Negative charged surface: 154.908  Volume: 239
  Hydrophobic surface: 255.295  Hydrophilic surface: 229.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.