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MAYBRIDGE-ZINC00126998

 MMsINC code: MMs02136494
Type: Neutral
Formula: C13H10F3N3O
SMILES:   FC(F)(F)c1nc(ccc1)C(=O)NCc1ncccc1
InChI:   InChI=1/C13H10F3N3O/c14-13(15,16)11-6-3-5-10(19-11)12(20)18-8-9-4-1-2-7-17-9/h1-7H,8H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.237 g/mol  logS: -2.29794  SlogP: 3.0033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627921  Sterimol/B1: 2.40596  Sterimol/B2: 3.94338  Sterimol/B3: 4.79693
  Sterimol/B4: 5.23056  Sterimol/L: 13.9779 
 
 Surface and Volume Properties
  Accessible surface: 495.492  Positive charged surface: 247.992  Negative charged surface: 247.5  Volume: 235.625
  Hydrophobic surface: 310.876  Hydrophilic surface: 184.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.