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IFLAB-ZINC04355266

 MMsINC code: MMs02046186
Type: Neutral
Formula: C18H13FN4O2
SMILES:   Fc1ccc(-n2ncc3c2ncnc3Oc2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H13FN4O2/c1-24-14-6-8-15(9-7-14)25-18-16-10-22-23(17(16)20-11-21-18)13-4-2-12(19)3-5-13/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.326 g/mol  logS: -5.49216  SlogP: 3.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033336  Sterimol/B1: 2.44855  Sterimol/B2: 3.68839  Sterimol/B3: 4.42849
  Sterimol/B4: 4.90543  Sterimol/L: 19.5198 
 
 Surface and Volume Properties
  Accessible surface: 582.885  Positive charged surface: 370.683  Negative charged surface: 207.618  Volume: 301
  Hydrophobic surface: 511.913  Hydrophilic surface: 70.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.