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CHEMBRIDGE-ZINC01063655

 MMsINC code: MMs00656457
Type: Neutral
Formula: C22H16FN3O2
SMILES:   Fc1ccccc1C(=O)Nc1ccc(cc1)-c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C22H16FN3O2/c1-14-6-8-15(9-7-14)21-25-26-22(28-21)16-10-12-17(13-11-16)24-20(27)18-4-2-3-5-19(18)23/h2-13H,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.387 g/mol  logS: -8.77646  SlogP: 5.10342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00651322  Sterimol/B1: 2.5166  Sterimol/B2: 2.82376  Sterimol/B3: 2.95247
  Sterimol/B4: 4.99637  Sterimol/L: 22.7409 
 
 Surface and Volume Properties
  Accessible surface: 648.9  Positive charged surface: 336.175  Negative charged surface: 312.725  Volume: 347
  Hydrophobic surface: 549.397  Hydrophilic surface: 99.503
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.