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PUBCHEM-ZINC06161342

 MMsINC code: MMs03572646
Type: Neutral
Formula: C20H18F3N5
SMILES:   FC(F)(F)c1cc(Nc2n[nH]c3CC(C\C(=N/N)\c23)c2ccccc2)ccc1
InChI:   InChI=1/C20H18F3N5/c21-20(22,23)14-7-4-8-15(11-14)25-19-18-16(26-24)9-13(10-17(18)27-28-19)12-5-2-1-3-6-12/h1-8,11,13H,9-10,24H2,(H2,25,27,28)/b26-16-/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.393 g/mol  logS: -5.21729  SlogP: 4.87637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470211  Sterimol/B1: 3.57985  Sterimol/B2: 3.9208  Sterimol/B3: 4.02458
  Sterimol/B4: 4.63569  Sterimol/L: 19.5175 
 
 Surface and Volume Properties
  Accessible surface: 607.898  Positive charged surface: 315.427  Negative charged surface: 292.47  Volume: 336
  Hydrophobic surface: 376.137  Hydrophilic surface: 231.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.