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CHEMBRIDGE-ZINC00677205

 MMsINC code: MMs00639683
Type: Neutral
Formula: C22H15F3N4O3
SMILES:   FC(F)(F)C=1n2nc(cc2N=C(C=1)c1ccccc1)C(=O)Nc1ccccc1C(OC)=O
InChI:   InChI=1/C22H15F3N4O3/c1-32-21(31)14-9-5-6-10-15(14)27-20(30)17-12-19-26-16(13-7-3-2-4-8-13)11-18(22(23,24)25)29(19)28-17/h2-12H,1H3,(H,27,30)

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Potential Energy
Epot(MMFF94)=117.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.381 g/mol  logS: -6.55757  SlogP: 4.8795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238122  Sterimol/B1: 2.00507  Sterimol/B2: 2.29512  Sterimol/B3: 5.09228
  Sterimol/B4: 8.69384  Sterimol/L: 19.9221 
 
 Surface and Volume Properties
  Accessible surface: 688.637  Positive charged surface: 347.713  Negative charged surface: 340.925  Volume: 372.5
  Hydrophobic surface: 497.986  Hydrophilic surface: 190.651
 
 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.