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ACROSORGANICS-ZINC04521717

 MMsINC code: MMs00018341
Type: Neutral
Formula: C6H4N3O2+
SMILES:   O=[N+]([O-])c1ccc([N+]#N)cc1
InChI:   InChI=1/C6H4N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8941 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: 2.12629e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09859  Sterimol/B3: 2.42162
  Sterimol/B4: 4.83768  Sterimol/L: 11.0021 
 
 Surface and Volume Properties
  Accessible surface: 312.377  Positive charged surface: 100.769  Negative charged surface: 211.609  Volume: 123
  Hydrophobic surface: 160.675  Hydrophilic surface: 151.702
 
 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.