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PUBCHEM-ZINC05981647

MMsINC code: MMs03476252

Type: Neutral
Formula: C20H16FN3O5
SMILES:   Fc1ccc(cc1)CN1C(O)=C(\C=N\c2cc(ccc2)C(OC)=O)C(=O)NC1=O
InChI:   InChI=1/C20H16FN3O5/c1-29-19(27)13-3-2-4-15(9-13)22-10-16-17(25)23-20(28)24(18(16)26)11-12-5-7-14(21)8-6-12/h2-10,26H,11H2,1H3,(H,23,25,28)/b22-10+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.5617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.362 g/mol  logS: -4.67573  SlogP: 3.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893708  Sterimol/B1: 3.20772  Sterimol/B2: 3.86272  Sterimol/B3: 5.64601
  Sterimol/B4: 5.77124  Sterimol/L: 19.0037 
 
 Surface and Volume Properties
  Accessible surface: 647.333  Positive charged surface: 397.11  Negative charged surface: 250.223  Volume: 347.625
  Hydrophobic surface: 455.448  Hydrophilic surface: 191.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.