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MAYBRIDGE-ZINC00174437

 MMsINC code: MMs02147416
Type: Neutral
Formula: C12H9F3N6
SMILES:   FC(F)(F)c1[nH]ncc1-c1nnnn1-c1ccc(cc1)C
InChI:   InChI=1/C12H9F3N6/c1-7-2-4-8(5-3-7)21-11(18-19-20-21)9-6-16-17-10(9)12(13,14)15/h2-6H,1H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.24 g/mol  logS: -3.85842  SlogP: 2.69112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903845  Sterimol/B1: 2.96083  Sterimol/B2: 3.24148  Sterimol/B3: 3.96776
  Sterimol/B4: 6.30519  Sterimol/L: 13.0376 
 
 Surface and Volume Properties
  Accessible surface: 457.359  Positive charged surface: 187.36  Negative charged surface: 236.524  Volume: 236.25
  Hydrophobic surface: 265.059  Hydrophilic surface: 192.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.