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PUBCHEM-ZINC03872693

 MMsINC code: MMs03081395
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-/m0/s1

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Potential Energy
Epot(MMFF94)=90.147 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: 0.204956  Sterimol/B1: 3.31201  Sterimol/B2: 3.52858  Sterimol/B3: 4.49968
  Sterimol/B4: 4.72852  Sterimol/L: 9.84866 
 
 Surface and Volume Properties
  Accessible surface: 364.233  Positive charged surface: 272.133  Negative charged surface: 92.1002  Volume: 160.5
  Hydrophobic surface: 105.806  Hydrophilic surface: 258.427
 
 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.