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CHEMBRIDGE-ZINC04851655

 MMsINC code: MMs00803121
Type: Ionized
Formula: C9H13F3N3+
SMILES:   FC(F)(F)c1ccc(nc1)NCCC[NH3+]
InChI:   InChI=1/C9H12F3N3/c10-9(11,12)7-2-3-8(15-6-7)14-5-1-4-13/h2-3,6H,1,4-5,13H2,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.218 g/mol  logS: -1.15975  SlogP: 1.4558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218827  Sterimol/B1: 2.37043  Sterimol/B2: 2.49346  Sterimol/B3: 2.7701
  Sterimol/B4: 4.75602  Sterimol/L: 14.6759 
 
 Surface and Volume Properties
  Accessible surface: 430.457  Positive charged surface: 277.061  Negative charged surface: 153.396  Volume: 191.875
  Hydrophobic surface: 199.659  Hydrophilic surface: 230.798
 
 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:


MMs00803119
CHEMBRIDGE-ZINC04851655