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CHEMBRIDGE-ZINC04840095

 MMsINC code: MMs00797557
Type: Ionized
Formula: C12H19F3N3+
SMILES:   FC(F)(F)c1ccc(nc1)NCC[NH+](CC)CC
InChI:   InChI=1/C12H18F3N3/c1-3-18(4-2)8-7-16-11-6-5-10(9-17-11)12(13,14)15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.299 g/mol  logS: -1.81893  SlogP: 1.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599848  Sterimol/B1: 2.1422  Sterimol/B2: 2.39088  Sterimol/B3: 4.447
  Sterimol/B4: 6.46848  Sterimol/L: 14.9351 
 
 Surface and Volume Properties
  Accessible surface: 498.812  Positive charged surface: 311.359  Negative charged surface: 187.452  Volume: 249.5
  Hydrophobic surface: 296.979  Hydrophilic surface: 201.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00797555
CHEMBRIDGE-ZINC04840095