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ACROSORGANICS-ZINC00156214

 MMsINC code: MMs00005381
Type: Neutral
Formula: C10H8F3N2+
SMILES:   FC(F)(F)c1ccccc1-n1cc[nH+]c1
InChI:   InChI=1/C10H7F3N2/c11-10(12,13)8-3-1-2-4-9(8)15-6-5-14-7-15/h1-7H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.182 g/mol  logS: -2.73913  SlogP: 2.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067788  Sterimol/B1: 2.68609  Sterimol/B2: 2.85207  Sterimol/B3: 3.59755
  Sterimol/B4: 5.12758  Sterimol/L: 11.3925 
 
 Surface and Volume Properties
  Accessible surface: 372.074  Positive charged surface: 220.331  Negative charged surface: 151.742  Volume: 179.375
  Hydrophobic surface: 191.924  Hydrophilic surface: 180.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00005382
ACROSORGANICS-ZINC00156214