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PUBCHEM-ZINC01103251

 MMsINC code: MMs02770636
Type: Neutral
Formula: C6H5N5O2
SMILES:   O=[N+]([O-])c1c[nH]nc1-c1cn[nH]c1
InChI:   InChI=1/C6H5N5O2/c12-11(13)5-3-9-10-6(5)4-1-7-8-2-4/h1-3H,(H,7,8)(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.139 g/mol  logS: -1.44237  SlogP: 0.708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354796  Sterimol/B1: 2.097  Sterimol/B2: 2.66362  Sterimol/B3: 3.00328
  Sterimol/B4: 5.31754  Sterimol/L: 10.5007 
 
 Surface and Volume Properties
  Accessible surface: 330.347  Positive charged surface: 165.112  Negative charged surface: 160.803  Volume: 142.75
  Hydrophobic surface: 81.7212  Hydrophilic surface: 248.6258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.