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CHEMDIV-ZINC04920697

 MMsINC code: MMs00967644
Type: Neutral
Formula: C18H16FN3O2
SMILES:   Fc1ccc(NC(=O)CCc2onc(n2)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C18H16FN3O2/c1-12-2-4-13(5-3-12)18-21-17(24-22-18)11-10-16(23)20-15-8-6-14(19)7-9-15/h2-9H,10-11H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.343 g/mol  logS: -5.86601  SlogP: 3.75539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317428  Sterimol/B1: 2.96785  Sterimol/B2: 3.00058  Sterimol/B3: 4.07232
  Sterimol/B4: 5.04228  Sterimol/L: 20.9724 
 
 Surface and Volume Properties
  Accessible surface: 597.278  Positive charged surface: 334.684  Negative charged surface: 262.594  Volume: 303.125
  Hydrophobic surface: 506.085  Hydrophilic surface: 91.193
 
 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.