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PUBCHEM-ZINC05428849

 MMsINC code: MMs03267685
Type: Neutral
Formula: C6H5N4O2+
SMILES:   O=[N+]([O-])c1cc(N[N+]#N)ccc1
InChI:   InChI=1/C6H5N4O2/c7-9-8-5-2-1-3-6(4-5)10(11)12/h1-4,8H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.132 g/mol  logS: -1.91302  SlogP: 1.77478  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.99455e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09919  Sterimol/B3: 2.56435
  Sterimol/B4: 5.72986  Sterimol/L: 11.6958 
 
 Surface and Volume Properties
  Accessible surface: 328.725  Positive charged surface: 119.718  Negative charged surface: 209.007  Volume: 134.25
  Hydrophobic surface: 147.026  Hydrophilic surface: 181.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.