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PUBCHEM-ZINC04528574

 MMsINC code: MMs03128758
Type: Neutral
Formula: C6H5N3O2
SMILES:   O=[N+]([O-])c1ccc(N=N)cc1
InChI:   InChI=1/C6H5N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,7H/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.125 g/mol  logS: -2.35004  SlogP: 2.25727  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.92107e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09889  Sterimol/B3: 2.49072
  Sterimol/B4: 5.07414  Sterimol/L: 11.1646 
 
 Surface and Volume Properties
  Accessible surface: 312.819  Positive charged surface: 123.332  Negative charged surface: 189.487  Volume: 128
  Hydrophobic surface: 172.873  Hydrophilic surface: 139.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.