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CHEMBLOCK-ZINC04299050

 MMsINC code: MMs00547158
Type: Ionized
Formula: C11H15F3N3+
SMILES:   FC(F)(F)c1ccc(nc1)N1CCC([NH3+])CC1
InChI:   InChI=1/C11H14F3N3/c12-11(13,14)8-1-2-10(16-7-8)17-5-3-9(15)4-6-17/h1-2,7,9H,3-6,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.256 g/mol  logS: -1.64131  SlogP: 1.6226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10534  Sterimol/B1: 2.78324  Sterimol/B2: 3.22336  Sterimol/B3: 3.89243
  Sterimol/B4: 4.85135  Sterimol/L: 13.0992 
 
 Surface and Volume Properties
  Accessible surface: 438.323  Positive charged surface: 291.203  Negative charged surface: 147.12  Volume: 216.5
  Hydrophobic surface: 245.547  Hydrophilic surface: 192.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00547156
CHEMBLOCK-ZINC04299050