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CHEMBRIDGE-ZINC04867607

 MMsINC code: MMs00805947
Type: Tautomer
Formula: C10H14F3N2+
SMILES:   FC(F)(F)c1ccc([nH+]c1)NCCCC
InChI:   InChI=1/C10H13F3N2/c1-2-3-6-14-9-5-4-8(7-15-9)10(11,12)13/h4-5,7H,2-3,6H2,1H3,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.23 g/mol  logS: -2.31082  SlogP: 3.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220672  Sterimol/B1: 2.37945  Sterimol/B2: 2.76101  Sterimol/B3: 3.55001
  Sterimol/B4: 3.75393  Sterimol/L: 14.9405 
 
 Surface and Volume Properties
  Accessible surface: 434.47  Positive charged surface: 268.703  Negative charged surface: 165.767  Volume: 197.875
  Hydrophobic surface: 240.101  Hydrophilic surface: 194.369
 
 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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Parent related molecule:


MMs00805946
CHEMBRIDGE-ZINC04867607