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PUBCHEM-ZINC06482325

 MMsINC code: MMs03758676
Type: Neutral
Formula: C5H8N2O7
SMILES:   O(C(=O)C(O)CC([N+](=O)[O-])[N+](=O)[O-])C
InChI:   InChI=1/C5H8N2O7/c1-14-5(9)3(8)2-4(6(10)11)7(12)13/h3-4,8H,2H2,1H3/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=54.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.126 g/mol  logS: -1.40009  SlogP: -1.2101  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847763  Sterimol/B1: 2.79599  Sterimol/B2: 3.13159  Sterimol/B3: 3.83084
  Sterimol/B4: 4.30882  Sterimol/L: 11.251 
 
 Surface and Volume Properties
  Accessible surface: 362.741  Positive charged surface: 186.737  Negative charged surface: 176.004  Volume: 154.125
  Hydrophobic surface: 152.923  Hydrophilic surface: 209.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.