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CHEMBLOCK-ZINC00109634

 MMsINC code: MMs00499146
Type: Neutral
Formula: C18H13F2N3O
SMILES:   Fc1cc(Nc2ncccc2C(=O)Nc2ccc(F)cc2)ccc1
InChI:   InChI=1/C18H13F2N3O/c19-12-6-8-14(9-7-12)23-18(24)16-5-2-10-21-17(16)22-15-4-1-3-13(20)11-15/h1-11H,(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.318 g/mol  logS: -4.61827  SlogP: 4.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208436  Sterimol/B1: 2.52269  Sterimol/B2: 2.64924  Sterimol/B3: 2.99021
  Sterimol/B4: 8.89682  Sterimol/L: 16.082 
 
 Surface and Volume Properties
  Accessible surface: 550.655  Positive charged surface: 297.666  Negative charged surface: 252.989  Volume: 289
  Hydrophobic surface: 504.184  Hydrophilic surface: 46.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.