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CHEMBLOCK-ZINC00447844

 MMsINC code: MMs00504632
Type: Neutral
Formula: C18H13FN2O3
SMILES:   Fc1ccc(cc1)\C=C\1/C(=NN(C/1=O)c1cc(ccc1)C(O)=O)C
InChI:   InChI=1/C18H13FN2O3/c1-11-16(9-12-5-7-14(19)8-6-12)17(22)21(20-11)15-4-2-3-13(10-15)18(23)24/h2-10H,1H3,(H,23,24)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.311 g/mol  logS: -4.72291  SlogP: 3.33  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233494  Sterimol/B1: 2.41998  Sterimol/B2: 2.88152  Sterimol/B3: 3.60087
  Sterimol/B4: 5.99536  Sterimol/L: 17.2659 
 
 Surface and Volume Properties
  Accessible surface: 539.257  Positive charged surface: 280.159  Negative charged surface: 259.098  Volume: 288.875
  Hydrophobic surface: 389.265  Hydrophilic surface: 149.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00504633
CHEMBLOCK-ZINC00447844