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ASINEX-ZINC00371901

 MMsINC code: MMs00125577
Type: Neutral
Formula: C9H8F3N2+
SMILES:   FC(F)(F)c1cc2[nH+]c([nH]c2cc1)C
InChI:   InChI=1/C9H7F3N2/c1-5-13-7-3-2-6(9(10,11)12)4-8(7)14-5/h2-4H,1H3,(H,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.171 g/mol  logS: -2.82903  SlogP: 2.62072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237237  Sterimol/B1: 2.58068  Sterimol/B2: 2.58549  Sterimol/B3: 3.20696
  Sterimol/B4: 4.75761  Sterimol/L: 11.8472 
 
 Surface and Volume Properties
  Accessible surface: 370.474  Positive charged surface: 186.634  Negative charged surface: 183.84  Volume: 166
  Hydrophobic surface: 190.938  Hydrophilic surface: 179.536
 
 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


MMs00125578
ASINEX-ZINC00371901