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CHEMBLOCK-ZINC00108547

 MMsINC code: MMs00498890
Type: Neutral
Formula: C18H13F2N3O
SMILES:   Fc1ccc(Nc2ncccc2C(=O)Nc2ccc(F)cc2)cc1
InChI:   InChI=1/C18H13F2N3O/c19-12-3-7-14(8-4-12)22-17-16(2-1-11-21-17)18(24)23-15-9-5-13(20)6-10-15/h1-11H,(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7854 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: 0.0252709  Sterimol/B1: 2.55475  Sterimol/B2: 2.73913  Sterimol/B3: 2.96346
  Sterimol/B4: 8.50168  Sterimol/L: 16.4492 
 
 Surface and Volume Properties
  Accessible surface: 556.591  Positive charged surface: 300.221  Negative charged surface: 256.37  Volume: 289
  Hydrophobic surface: 509.634  Hydrophilic surface: 46.957
 
 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.