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PEAKDALE-ZINC01502690

 MMsINC code: MMs02612857
Type: Neutral
Formula: C18H11F3N4
SMILES:   FC(F)(F)c1ncc(cc1)-c1n[nH]cc1-c1c2c(ncc1)cccc2
InChI:   InChI=1/C18H11F3N4/c19-18(20,21)16-6-5-11(9-23-16)17-14(10-24-25-17)12-7-8-22-15-4-2-1-3-13(12)15/h1-10H,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.308 g/mol  logS: -5.18235  SlogP: 5.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331843  Sterimol/B1: 2.45746  Sterimol/B2: 3.7974  Sterimol/B3: 6.84941
  Sterimol/B4: 7.77978  Sterimol/L: 12.0808 
 
 Surface and Volume Properties
  Accessible surface: 525.108  Positive charged surface: 268.742  Negative charged surface: 254.296  Volume: 289.625
  Hydrophobic surface: 305.052  Hydrophilic surface: 220.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.