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NCID-ZINC04802123

 MMsINC code: MMs02407310
Type: Neutral
Formula: C6H14N2O5
SMILES:   OC(C(O)C(N)\C=N\O)C(O)CO
InChI:   InChI=1/C6H14N2O5/c7-3(1-8-13)5(11)6(12)4(10)2-9/h1,3-6,9-13H,2,7H2/b8-1+/t3-,4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=84.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.187 g/mol  logS: 1.68049  SlogP: -3.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11641  Sterimol/B1: 2.96626  Sterimol/B2: 3.12078  Sterimol/B3: 3.62817
  Sterimol/B4: 3.77926  Sterimol/L: 13.632 
 
 Surface and Volume Properties
  Accessible surface: 385.34  Positive charged surface: 269.104  Negative charged surface: 116.236  Volume: 170.375
  Hydrophobic surface: 92.4097  Hydrophilic surface: 292.9303
 
 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.