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PUBCHEM-ZINC01031705

 MMsINC code: MMs02760254
Type: Neutral
Formula: C21H15F3N4O2
SMILES:   FC(F)(F)c1cc(NC(=O)n2nccc2-c2c(noc2C)-c2ccccc2)ccc1
InChI:   InChI=1/C21H15F3N4O2/c1-13-18(19(27-30-13)14-6-3-2-4-7-14)17-10-11-25-28(17)20(29)26-16-9-5-8-15(12-16)21(22,23)24/h2-12H,1H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.371 g/mol  logS: -6.57397  SlogP: 5.92402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192382  Sterimol/B1: 2.54883  Sterimol/B2: 2.77379  Sterimol/B3: 6.51627
  Sterimol/B4: 7.64886  Sterimol/L: 15.2659 
 
 Surface and Volume Properties
  Accessible surface: 592.809  Positive charged surface: 288.555  Negative charged surface: 304.255  Volume: 352
  Hydrophobic surface: 421.099  Hydrophilic surface: 171.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.