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IBS-ZINC01926994

MMsINC code: MMs01780596

Type: Tautomer
Formula: C12H14F3N2+
SMILES:   FC(F)(F)c1[nH+]c2c(n1CCCC)cccc2
InChI:   InChI=1/C12H13F3N2/c1-2-3-8-17-10-7-5-4-6-9(10)16-11(17)12(13,14)15/h4-7H,2-3,8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.8506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.252 g/mol  logS: -3.60677  SlogP: 3.8522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843584  Sterimol/B1: 2.26322  Sterimol/B2: 3.79872  Sterimol/B3: 4.0199
  Sterimol/B4: 6.67791  Sterimol/L: 12.9304 
 
 Surface and Volume Properties
  Accessible surface: 447.166  Positive charged surface: 256.772  Negative charged surface: 190.394  Volume: 220.375
  Hydrophobic surface: 283.483  Hydrophilic surface: 163.683
 
 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:


MMs01780595
IBS-ZINC01926994