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ALFAAESAR-ZINC00156607

 MMsINC code: MMs00020203
Type: Neutral
Formula: C7H2F2N2O2
SMILES:   Fc1c(C#N)c(F)ccc1[N+](=O)[O-]
InChI:   InChI=1/C7H2F2N2O2/c8-5-1-2-6(11(12)13)7(9)4(5)3-10/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.101 g/mol  logS: -3.116  SlogP: 1.74468  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.72773e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09848  Sterimol/B3: 3.11687
  Sterimol/B4: 5.11465  Sterimol/L: 10.5483 
 
 Surface and Volume Properties
  Accessible surface: 321.169  Positive charged surface: 107.015  Negative charged surface: 214.154  Volume: 135.25
  Hydrophobic surface: 165.354  Hydrophilic surface: 155.815
 
 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.