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PUBCHEM-ZINC03672215

 MMsINC code: MMs03037661
Type: Neutral
Formula: C22H15ClF2N4O3
SMILES:   ClC(F)(F)Oc1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChI:   InChI=1/C22H15ClF2N4O3/c23-22(24,25)32-18-13-11-15(12-14-18)26-19-27-20(30-16-7-3-1-4-8-16)29-21(28-19)31-17-9-5-2-6-10-17/h1-14H,(H,26,27,28,29)

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Potential Energy
Epot(MMFF94)=62.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.836 g/mol  logS: -9.07208  SlogP: 6.7876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085424  Sterimol/B1: 2.52432  Sterimol/B2: 3.27446  Sterimol/B3: 4.09846
  Sterimol/B4: 12.301  Sterimol/L: 17.7461 
 
 Surface and Volume Properties
  Accessible surface: 724.263  Positive charged surface: 337.523  Negative charged surface: 386.741  Volume: 385.375
  Hydrophobic surface: 529.083  Hydrophilic surface: 195.18
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.