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VITASM-ZINC04784613

 MMsINC code: MMs03965590
Type: Neutral
Formula: C14H9BrClFN2O2
SMILES:   Brc1cc(Cl)cc(\C=N/NC(=O)c2ccc(F)cc2)c1O
InChI:   InChI=1/C14H9BrClFN2O2/c15-12-6-10(16)5-9(13(12)20)7-18-19-14(21)8-1-3-11(17)4-2-8/h1-7,20H,(H,19,21)/b18-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.593 g/mol  logS: -5.29586  SlogP: 3.7111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451683  Sterimol/B1: 3.24582  Sterimol/B2: 3.56704  Sterimol/B3: 3.70453
  Sterimol/B4: 5.80365  Sterimol/L: 15.2206 
 
 Surface and Volume Properties
  Accessible surface: 512.649  Positive charged surface: 191.337  Negative charged surface: 321.312  Volume: 274.75
  Hydrophobic surface: 394.681  Hydrophilic surface: 117.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.