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CHEMBLOCK-ZINC01421763

 MMsINC code: MMs00518762
Type: Neutral
Formula: C12H8F3N2+
SMILES:   FC(F)(F)c1cc2[nH+]c3n(C=CC=C3)c2cc1
InChI:   InChI=1/C12H7F3N2/c13-12(14,15)8-4-5-10-9(7-8)16-11-3-1-2-6-17(10)11/h1-7H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.204 g/mol  logS: -3.46336  SlogP: 3.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104777  Sterimol/B1: 2.16355  Sterimol/B2: 2.76208  Sterimol/B3: 3.58417
  Sterimol/B4: 4.49435  Sterimol/L: 12.9821 
 
 Surface and Volume Properties
  Accessible surface: 403.503  Positive charged surface: 193.745  Negative charged surface: 209.758  Volume: 198.375
  Hydrophobic surface: 232.953  Hydrophilic surface: 170.55
 
 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


MMs00518763
CHEMBLOCK-ZINC01421763