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PUBCHEM-ZINC06238153

 MMsINC code: MMs03629640
Type: Neutral
Formula: C22H16FN3O3
SMILES:   Fc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)Cn1nnc2c1cccc2
InChI:   InChI=1/C22H16FN3O3/c23-18-11-9-16(10-12-18)21(27)14-29-22(28)17-7-5-15(6-8-17)13-26-20-4-2-1-3-19(20)24-25-26/h1-12H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.386 g/mol  logS: -5.59453  SlogP: 3.9248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380081  Sterimol/B1: 2.46057  Sterimol/B2: 3.16611  Sterimol/B3: 4.4664
  Sterimol/B4: 7.91745  Sterimol/L: 19.803 
 
 Surface and Volume Properties
  Accessible surface: 652.613  Positive charged surface: 320.825  Negative charged surface: 331.789  Volume: 353.75
  Hydrophobic surface: 511.062  Hydrophilic surface: 141.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.