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NCID-ZINC04783298

 MMsINC code: MMs02405768
Type: Neutral
Formula: C6H3F2N2+
SMILES:   Fc1ccc(F)cc1[N+]#N
InChI:   InChI=1/C6H3F2N2/c7-4-1-2-5(8)6(3-4)10-9/h1-3H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.1 g/mol  logS: -2.01546  SlogP: 2.44938  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.57052e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09866  Sterimol/B3: 3.61515
  Sterimol/B4: 3.86253  Sterimol/L: 9.6447 
 
 Surface and Volume Properties
  Accessible surface: 284.266  Positive charged surface: 100.195  Negative charged surface: 184.071  Volume: 111.25
  Hydrophobic surface: 219.202  Hydrophilic surface: 65.064
 
 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.