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PUBCHEM-ZINC05131975

 MMsINC code: MMs03206911
Type: Neutral
Formula: C6H11N3O6
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)/t2-,3+,4+,5-/m1/s1

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Potential Energy
Epot(MMFF94)=66.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.169 g/mol  logS: 1.05766  SlogP: -2.1751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113848  Sterimol/B1: 2.95502  Sterimol/B2: 3.33516  Sterimol/B3: 3.45924
  Sterimol/B4: 3.59787  Sterimol/L: 13.4024 
 
 Surface and Volume Properties
  Accessible surface: 394.416  Positive charged surface: 203.262  Negative charged surface: 191.154  Volume: 176
  Hydrophobic surface: 77.0926  Hydrophilic surface: 317.3234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs03206912
PUBCHEM-ZINC05131975