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CHEMBRIDGE-ZINC01071085

 MMsINC code: MMs00658239
Type: Neutral
Formula: C15H14F3N5O
SMILES:   FC(F)(F)c1nn(CC(=O)NCc2[nH]c3c(n2)cccc3)c(c1)C
InChI:   InChI=1/C15H14F3N5O/c1-9-6-12(15(16,17)18)22-23(9)8-14(24)19-7-13-20-10-4-2-3-5-11(10)21-13/h2-6H,7-8H2,1H3,(H,19,24)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.305 g/mol  logS: -3.42978  SlogP: 3.24732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329602  Sterimol/B1: 2.12895  Sterimol/B2: 2.87254  Sterimol/B3: 3.68302
  Sterimol/B4: 6.92188  Sterimol/L: 18.1458 
 
 Surface and Volume Properties
  Accessible surface: 581.735  Positive charged surface: 300.396  Negative charged surface: 281.339  Volume: 284.375
  Hydrophobic surface: 355.054  Hydrophilic surface: 226.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.