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CHEMBLOCK-ZINC00076130

 MMsINC code: MMs00494040
Type: Neutral
Formula: C17H16F3N2+
SMILES:   FC(F)(F)c1cc2n(CCc3ccccc3)c([nH+]c2cc1)C
InChI:   InChI=1/C17H15F3N2/c1-12-21-15-8-7-14(17(18,19)20)11-16(15)22(12)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.323 g/mol  logS: -4.55241  SlogP: 4.60319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333047  Sterimol/B1: 2.31406  Sterimol/B2: 2.60376  Sterimol/B3: 3.02763
  Sterimol/B4: 9.03544  Sterimol/L: 14.4091 
 
 Surface and Volume Properties
  Accessible surface: 524.826  Positive charged surface: 267.015  Negative charged surface: 257.811  Volume: 283.125
  Hydrophobic surface: 371.355  Hydrophilic surface: 153.471
 
 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


MMs00494041
CHEMBLOCK-ZINC00076130