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PUBCHEM-ZINC02794717

 MMsINC code: MMs02928420
Type: Neutral
Formula: C20H15FN4O2
SMILES:   Fc1ccccc1Cn1ncc(NC(=O)c2noc(c2)-c2ccccc2)c1
InChI:   InChI=1/C20H15FN4O2/c21-17-9-5-4-8-15(17)12-25-13-16(11-22-25)23-20(26)18-10-19(27-24-18)14-6-2-1-3-7-14/h1-11,13H,12H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.364 g/mol  logS: -4.94225  SlogP: 4.2442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333545  Sterimol/B1: 3.47134  Sterimol/B2: 3.98545  Sterimol/B3: 4.17015
  Sterimol/B4: 4.57349  Sterimol/L: 20.6814 
 
 Surface and Volume Properties
  Accessible surface: 628.044  Positive charged surface: 347.923  Negative charged surface: 280.121  Volume: 332.5
  Hydrophobic surface: 513.856  Hydrophilic surface: 114.188
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.