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PUBCHEM-ZINC06095483

 MMsINC code: MMs03541566
Type: Neutral
Formula: C6H4N3O2+
SMILES:   O=[N+]([O-])c1ccccc1[N+]#N
InChI:   InChI=1/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.117 g/mol  logS: -2.21573  SlogP: 2.07938  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.9413e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09857  Sterimol/B3: 3.96213
  Sterimol/B4: 4.4152  Sterimol/L: 9.25607 
 
 Surface and Volume Properties
  Accessible surface: 305.556  Positive charged surface: 106.136  Negative charged surface: 199.42  Volume: 123.875
  Hydrophobic surface: 173.548  Hydrophilic surface: 132.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.