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MAYBRIDGE-ZINC00148161

 MMsINC code: MMs02141137
Type: Neutral
Formula: C15H18F2N4O
SMILES:   Fc1cc(F)ccc1NC(=O)Nc1n(nc(c1)C(C)(C)C)C
InChI:   InChI=1/C15H18F2N4O/c1-15(2,3)12-8-13(21(4)20-12)19-14(22)18-11-6-5-9(16)7-10(11)17/h5-8H,1-4H3,(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.332 g/mol  logS: -3.40202  SlogP: 3.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498059  Sterimol/B1: 2.1892  Sterimol/B2: 2.85352  Sterimol/B3: 4.90691
  Sterimol/B4: 7.24912  Sterimol/L: 15.5838 
 
 Surface and Volume Properties
  Accessible surface: 552.652  Positive charged surface: 343.367  Negative charged surface: 209.284  Volume: 283
  Hydrophobic surface: 437.166  Hydrophilic surface: 115.486
 
 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.