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PUBCHEM-ZINC05178975

 MMsINC code: MMs03221161
Type: Neutral
Formula: C6H12N6O4
SMILES:   OC(C(O)C(O)CN=[N+]=[N-])C(O)CN=[N+]=[N-]
InChI:   InChI=1/C6H12N6O4/c7-11-9-1-3(13)5(15)6(16)4(14)2-10-12-8/h3-6,13-16H,1-2H2/t3-,4-,5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.2 g/mol  logS: 0.88738  SlogP: -0.9494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0837388  Sterimol/B1: 2.65282  Sterimol/B2: 3.2921  Sterimol/B3: 3.52646
  Sterimol/B4: 3.89253  Sterimol/L: 15.2107 
 
 Surface and Volume Properties
  Accessible surface: 429.48  Positive charged surface: 208.384  Negative charged surface: 221.097  Volume: 192.125
  Hydrophobic surface: 106.112  Hydrophilic surface: 323.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.