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PUBCHEM-ZINC02506785

 MMsINC code: MMs02890553
Type: Neutral
Formula: C5H4N2O6
SMILES:   o1c(ccc1[N+](=O)[O-])CO[N+](=O)[O-]
InChI:   InChI=1/C5H4N2O6/c8-6(9)5-2-1-4(13-5)3-12-7(10)11/h1-2H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.095 g/mol  logS: -3.10499  SlogP: 1.1625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557068  Sterimol/B1: 2.45682  Sterimol/B2: 2.69616  Sterimol/B3: 3.34362
  Sterimol/B4: 5.38218  Sterimol/L: 12.2919 
 
 Surface and Volume Properties
  Accessible surface: 345.318  Positive charged surface: 105.086  Negative charged surface: 240.231  Volume: 132.5
  Hydrophobic surface: 117.361  Hydrophilic surface: 227.957
 
 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.