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APOLLO-ZINC00404164

 MMsINC code: MMs00048828
Type: Neutral
Formula: C7H3FIN
SMILES:   Ic1cc(C#N)c(F)cc1
InChI:   InChI=1/C7H3FIN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.01 g/mol  logS: -3.02231  SlogP: 2.30198  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.08783e-07  Sterimol/B1: 2.35728  Sterimol/B2: 2.35872  Sterimol/B3: 3.51656
  Sterimol/B4: 5.18661  Sterimol/L: 10.5716 
 
 Surface and Volume Properties
  Accessible surface: 330.783  Positive charged surface: 102.511  Negative charged surface: 228.272  Volume: 144.125
  Hydrophobic surface: 253.635  Hydrophilic surface: 77.148
 
 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.