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IFLAB-ZINC02461584

 MMsINC code: MMs01991599
Type: Neutral
Formula: C21H15FN3O3+
SMILES:   Fc1ccc(cc1)-c1[nH]c2[n+](cccc2)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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.367 g/mol  logS: -6.50941  SlogP: 3.5405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632334  Sterimol/B1: 2.42035  Sterimol/B2: 3.36577  Sterimol/B3: 3.9703
  Sterimol/B4: 11.5553  Sterimol/L: 15.6926 
 
 Surface and Volume Properties
  Accessible surface: 605.918  Positive charged surface: 355.098  Negative charged surface: 250.821  Volume: 333.5
  Hydrophobic surface: 470.92  Hydrophilic surface: 134.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.