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CHEMBRIDGE-ZINC04810015

MMsINC code: MMs00788577

Type: Neutral
Formula: C13H9F3N3+
SMILES:   FC(F)(F)c1ccc(nc1)-n1c2c([nH+]c1)cccc2
InChI:   InChI=1/C13H8F3N3/c14-13(15,16)9-5-6-12(17-7-9)19-8-18-10-3-1-2-4-11(10)19/h1-8H/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.23 g/mol  logS: -3.60773  SlogP: 3.1699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00763517  Sterimol/B1: 2.58305  Sterimol/B2: 2.58402  Sterimol/B3: 3.38144
  Sterimol/B4: 5.67307  Sterimol/L: 13.8005 
 
 Surface and Volume Properties
  Accessible surface: 439.336  Positive charged surface: 230.236  Negative charged surface: 209.1  Volume: 224.25
  Hydrophobic surface: 259.494  Hydrophilic surface: 179.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs00788578
CHEMBRIDGE-ZINC04810015