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APOLLO-ZINC04276879

 MMsINC code: MMs00057424
Type: Neutral
Formula: C6H6FN3O2
SMILES:   Fc1cc(N)c(N)cc1[N+](=O)[O-]
InChI:   InChI=1/C6H6FN3O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.131 g/mol  logS: -1.91185  SlogP: 0.8983  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13487e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09845  Sterimol/B3: 2.93388
  Sterimol/B4: 5.18256  Sterimol/L: 10.118 
 
 Surface and Volume Properties
  Accessible surface: 319.035  Positive charged surface: 157.982  Negative charged surface: 161.054  Volume: 133.875
  Hydrophobic surface: 131.006  Hydrophilic surface: 188.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.