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CHEMBRIDGE-ZINC04840922

 MMsINC code: MMs00798050
Type: Neutral
Formula: C20H14FN3O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1ccc(cc1C)-c1oc2cccnc2n1
InChI:   InChI=1/C20H14FN3O2/c1-12-10-14(20-24-18-17(26-20)6-3-9-22-18)7-8-16(12)23-19(25)13-4-2-5-15(21)11-13/h2-11H,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8539 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: 0.00641888  Sterimol/B1: 2.11788  Sterimol/B2: 2.2405  Sterimol/B3: 2.85456
  Sterimol/B4: 6.9192  Sterimol/L: 20.005 
 
 Surface and Volume Properties
  Accessible surface: 589.635  Positive charged surface: 328.949  Negative charged surface: 260.685  Volume: 317.75
  Hydrophobic surface: 501.043  Hydrophilic surface: 88.592
 
 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.