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PUBCHEM-ZINC05826919

 MMsINC code: MMs03403474
Type: Neutral
Formula: C6H5N3O2
SMILES:   O=[N+]([O-])c1n(cnc1)CC#C
InChI:   InChI=1/C6H5N3O2/c1-2-3-8-5-7-4-6(8)9(10)11/h1,4-5H,3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.125 g/mol  logS: -1.90325  SlogP: 0.690908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21218  Sterimol/B1: 2.24212  Sterimol/B2: 3.84395  Sterimol/B3: 4.10814
  Sterimol/B4: 4.65251  Sterimol/L: 9.58639 
 
 Surface and Volume Properties
  Accessible surface: 323.535  Positive charged surface: 155.369  Negative charged surface: 168.166  Volume: 134.5
  Hydrophobic surface: 207.98  Hydrophilic surface: 115.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.