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PUBCHEM-ZINC05131975

 MMsINC code: MMs03206912
Type: Ionized
Formula: C6H10N3O6-
SMILES:   OC(C(O)C(O)C(=O)[O-])C(O)CN=[N+]=[N-]
InChI:   InChI=1/C6H11N3O6/c7-9-8-1-2(10)3(11)4(12)5(13)6(14)15/h2-5,10-13H,1H2,(H,14,15)/p-1/t2-,3+,4+,5-/m1/s1

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Potential Energy
Epot(MMFF94)=45.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.161 g/mol  logS: 0.79721  SlogP: -3.5098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133078  Sterimol/B1: 2.9132  Sterimol/B2: 3.30701  Sterimol/B3: 3.79079
  Sterimol/B4: 4.63544  Sterimol/L: 12.703 
 
 Surface and Volume Properties
  Accessible surface: 382.953  Positive charged surface: 178.96  Negative charged surface: 203.993  Volume: 171.5
  Hydrophobic surface: 87.1185  Hydrophilic surface: 295.8345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  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: 0
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Parent related molecule:


MMs03206911
PUBCHEM-ZINC05131975