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NCID-ZINC04791921

 MMsINC code: MMs02406288
Type: Neutral
Formula: C6H4FN2+
SMILES:   Fc1ccc([N+]#N)cc1
InChI:   InChI=1/C6H4FN2/c7-5-1-3-6(9-8)4-2-5/h1-4H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.11 g/mol  logS: -1.72048  SlogP: 2.31028  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.8966e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09898  Sterimol/B3: 2.42204
  Sterimol/B4: 4.83928  Sterimol/L: 9.95037 
 
 Surface and Volume Properties
  Accessible surface: 282.326  Positive charged surface: 109.564  Negative charged surface: 172.762  Volume: 108.375
  Hydrophobic surface: 213.706  Hydrophilic surface: 68.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.