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NCID-ZINC01708050

 MMsINC code: MMs02336029
Type: Neutral
Formula: C5H8N2O6
SMILES:   O(C(=O)CCC([N+](=O)[O-])[N+](=O)[O-])C
InChI:   InChI=1/C5H8N2O6/c1-13-5(8)3-2-4(6(9)10)7(11)12/h4H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.127 g/mol  logS: -1.48455  SlogP: -0.1809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0822239  Sterimol/B1: 3.0408  Sterimol/B2: 3.25929  Sterimol/B3: 3.3545
  Sterimol/B4: 4.1969  Sterimol/L: 11.9166 
 
 Surface and Volume Properties
  Accessible surface: 363.128  Positive charged surface: 177.211  Negative charged surface: 185.917  Volume: 147.125
  Hydrophobic surface: 166.477  Hydrophilic surface: 196.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.