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COMGENEX-ZINC06771651

 MMsINC code: MMs01204637
Type: Neutral
Formula: C16H17FN2O2
SMILES:   Fc1ccc(-n2nc(C3CC3)c(C(O)=O)c2C(C)C)cc1
InChI:   InChI=1/C16H17FN2O2/c1-9(2)15-13(16(20)21)14(10-3-4-10)18-19(15)12-7-5-11(17)6-8-12/h5-10H,3-4H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.322 g/mol  logS: -3.13499  SlogP: 3.7104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138621  Sterimol/B1: 2.33671  Sterimol/B2: 2.48394  Sterimol/B3: 4.90012
  Sterimol/B4: 7.66517  Sterimol/L: 13.3912 
 
 Surface and Volume Properties
  Accessible surface: 515.588  Positive charged surface: 287.452  Negative charged surface: 228.136  Volume: 275.375
  Hydrophobic surface: 353.811  Hydrophilic surface: 161.777
 
 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


MMs01204638
COMGENEX-ZINC06771651