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PUBCHEM-ZINC04597439

 MMsINC code: MMs03139414
Type: Neutral
Formula: C21H14FN3O3
SMILES:   Fc1ccc(cc1)-c1nc2n(C=CC=C2)c1NC(=O)c1cc2OCOc2cc1
InChI:   InChI=1/C21H14FN3O3/c22-15-7-4-13(5-8-15)19-20(25-10-2-1-3-18(25)23-19)24-21(26)14-6-9-16-17(11-14)28-12-27-16/h1-11H,12H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.359 g/mol  logS: -5.54223  SlogP: 4.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555467  Sterimol/B1: 2.85256  Sterimol/B2: 2.99711  Sterimol/B3: 3.9954
  Sterimol/B4: 11.0431  Sterimol/L: 16.1355 
 
 Surface and Volume Properties
  Accessible surface: 602.693  Positive charged surface: 324.285  Negative charged surface: 278.408  Volume: 332.5
  Hydrophobic surface: 506.552  Hydrophilic surface: 96.141
 
 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.