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COMGENEX-ZINC06773879

 MMsINC code: MMs01205850
Type: Neutral
Formula: C16H19FN2O2
SMILES:   Fc1ccc(-n2nc(C(C)C)c(C(O)=O)c2C(C)C)cc1
InChI:   InChI=1/C16H19FN2O2/c1-9(2)14-13(16(20)21)15(10(3)4)19(18-14)12-7-5-11(17)6-8-12/h5-10H,1-4H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.338 g/mol  logS: -3.23703  SlogP: 3.9564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165863  Sterimol/B1: 2.74104  Sterimol/B2: 2.81254  Sterimol/B3: 4.82525
  Sterimol/B4: 7.17213  Sterimol/L: 13.1621 
 
 Surface and Volume Properties
  Accessible surface: 521.999  Positive charged surface: 299.669  Negative charged surface: 222.33  Volume: 282.375
  Hydrophobic surface: 369.465  Hydrophilic surface: 152.534
 
 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


MMs01205851
COMGENEX-ZINC06773879