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NCID-ZINC01585877

 MMsINC code: MMs02242156
Type: Neutral
Formula: C6H3F6N
SMILES:   FC(F)(F)c1c[nH]cc1C(F)(F)F
InChI:   InChI=1/C6H3F6N/c7-5(8,9)3-1-13-2-4(3)6(10,11)12/h1-2,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.085 g/mol  logS: -1.9412  SlogP: 3.6753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12381  Sterimol/B1: 2.63815  Sterimol/B2: 2.63911  Sterimol/B3: 3.43821
  Sterimol/B4: 5.41567  Sterimol/L: 7.90331 
 
 Surface and Volume Properties
  Accessible surface: 302.748  Positive charged surface: 76.1882  Negative charged surface: 226.56  Volume: 129.125
  Hydrophobic surface: 44.4607  Hydrophilic surface: 258.2873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.