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CHEMBLOCK-ZINC01641083

 MMsINC code: MMs00528505
Type: Neutral
Formula: C5H10N2O4
SMILES:   O=[N+]([O-])CC(C[N+](=O)[O-])(C)C
InChI:   InChI=1/C5H10N2O4/c1-5(2,3-6(8)9)4-7(10)11/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.145 g/mol  logS: -1.71727  SlogP: 0.566  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.478886  Sterimol/B1: 2.37536  Sterimol/B2: 2.97252  Sterimol/B3: 3.91704
  Sterimol/B4: 5.73997  Sterimol/L: 9.3341 
 
 Surface and Volume Properties
  Accessible surface: 311.655  Positive charged surface: 143.963  Negative charged surface: 167.692  Volume: 135.75
  Hydrophobic surface: 140.03  Hydrophilic surface: 171.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.