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PUBCHEM-ZINC06884174

 MMsINC code: MMs03888432
Type: Neutral
Formula: C6H3N5O4
SMILES:   O=[N+]([O-])c1cc2n([N+](=O)[O-])nnc2cc1
InChI:   InChI=1/C6H3N5O4/c12-10(13)4-1-2-5-6(3-4)9(8-7-5)11(14)15/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.121 g/mol  logS: -2.71353  SlogP: 0.3793  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.75953e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09839  Sterimol/B3: 3.48574
  Sterimol/B4: 5.36156  Sterimol/L: 11.5653 
 
 Surface and Volume Properties
  Accessible surface: 342.777  Positive charged surface: 78.2184  Negative charged surface: 264.558  Volume: 149
  Hydrophobic surface: 111.558  Hydrophilic surface: 231.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.