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OAKWOOD-ZINC02527264

 MMsINC code: MMs02544345
Type: Neutral
Formula: C13H16FN3
SMILES:   Fc1ccccc1-n1nc(cc1N)C(C)(C)C
InChI:   InChI=1/C13H16FN3/c1-13(2,3)11-8-12(15)17(16-11)10-7-5-4-6-9(10)14/h4-8H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.29 g/mol  logS: -2.78461  SlogP: 2.8911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923929  Sterimol/B1: 2.0494  Sterimol/B2: 3.55004  Sterimol/B3: 4.64919
  Sterimol/B4: 5.31214  Sterimol/L: 13.4574 
 
 Surface and Volume Properties
  Accessible surface: 453.378  Positive charged surface: 273.501  Negative charged surface: 179.876  Volume: 232
  Hydrophobic surface: 346.316  Hydrophilic surface: 107.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.