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CHEMBRIDGE-ZINC00122455

 MMsINC code: MMs00589648
Type: Neutral
Formula: C20H14FN3O2
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc(ccc1C)-c1oc2cccnc2n1
InChI:   InChI=1/C20H14FN3O2/c1-12-4-5-14(20-24-18-17(26-20)3-2-10-22-18)11-16(12)23-19(25)13-6-8-15(21)9-7-13/h2-11H,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.349 g/mol  logS: -7.57747  SlogP: 4.58962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102011  Sterimol/B1: 2.38025  Sterimol/B2: 2.51711  Sterimol/B3: 2.8205
  Sterimol/B4: 9.1982  Sterimol/L: 18.0804 
 
 Surface and Volume Properties
  Accessible surface: 594.884  Positive charged surface: 330.322  Negative charged surface: 264.562  Volume: 314.375
  Hydrophobic surface: 503.723  Hydrophilic surface: 91.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.