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MAYBRIDGE-ZINC00112229

 MMsINC code: MMs02133678
Type: Neutral
Formula: C14H10F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(on1)-c1c(noc1C)C
InChI:   InChI=1/C14H10F3N3O2/c1-7-11(8(2)21-19-7)13-18-12(20-22-13)9-4-3-5-10(6-9)14(15,16)17/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.247 g/mol  logS: -6.36725  SlogP: 4.33874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128504  Sterimol/B1: 1.969  Sterimol/B2: 2.63787  Sterimol/B3: 2.63844
  Sterimol/B4: 7.17333  Sterimol/L: 15.2811 
 
 Surface and Volume Properties
  Accessible surface: 499.045  Positive charged surface: 204.21  Negative charged surface: 294.835  Volume: 252.125
  Hydrophobic surface: 323.267  Hydrophilic surface: 175.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.