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PEAKDALE-ZINC01496159

 MMsINC code: MMs02609832
Type: Neutral
Formula: C17H14F3N5O
SMILES:   FC(F)(F)c1ccc(cc1)-c1nn(cc1-c1ncncc1)C(=O)NCC
InChI:   InChI=1/C17H14F3N5O/c1-2-22-16(26)25-9-13(14-7-8-21-10-23-14)15(24-25)11-3-5-12(6-4-11)17(18,19)20/h3-10H,2H2,1H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.327 g/mol  logS: -5.02044  SlogP: 3.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322457  Sterimol/B1: 2.84857  Sterimol/B2: 3.0688  Sterimol/B3: 3.96031
  Sterimol/B4: 9.00657  Sterimol/L: 15.8847 
 
 Surface and Volume Properties
  Accessible surface: 588.678  Positive charged surface: 324.622  Negative charged surface: 264.056  Volume: 307.25
  Hydrophobic surface: 327.424  Hydrophilic surface: 261.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.