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SIAL-ZINC04529616

MMsINC code: MMs03917137

Type: Neutral
Formula: C6H5FN4O2
SMILES:   Fc1ccc(NN=N)cc1[N+](=O)[O-]
InChI:   InChI=1/C6H5FN4O2/c7-5-2-1-4(9-10-8)3-6(5)11(12)13/h1-3H,(H2,8,9)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.13 g/mol  logS: -2.34231  SlogP: 2.09177  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.77226e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09817  Sterimol/B3: 3.17194
  Sterimol/B4: 5.38683  Sterimol/L: 12.172 
 
 Surface and Volume Properties
  Accessible surface: 341.139  Positive charged surface: 135.301  Negative charged surface: 205.838  Volume: 141.75
  Hydrophobic surface: 169.19  Hydrophilic surface: 171.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.