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PUBCHEM-ZINC03872690

 MMsINC code: MMs03081392
Type: Neutral
Formula: C6H12N2O5
SMILES:   OC1C(O)C(N=C(NO)C1O)CO
InChI:   InChI=1/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3+,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=91.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.171 g/mol  logS: 0.89406  SlogP: -3.1791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198882  Sterimol/B1: 2.93266  Sterimol/B2: 3.45612  Sterimol/B3: 4.58298
  Sterimol/B4: 5.37375  Sterimol/L: 9.46499 
 
 Surface and Volume Properties
  Accessible surface: 365.557  Positive charged surface: 279.563  Negative charged surface: 85.9941  Volume: 159.125
  Hydrophobic surface: 107.311  Hydrophilic surface: 258.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.