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COMGENEX-ZINC06801414

 MMsINC code: MMs01210757
Type: Neutral
Formula: C13H13FN2O2
SMILES:   Fc1ccc(-n2nc(C)c(C(O)=O)c2CC)cc1
InChI:   InChI=1/C13H13FN2O2/c1-3-11-12(13(17)18)8(2)15-16(11)10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.257 g/mol  logS: -2.63172  SlogP: 2.58039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112473  Sterimol/B1: 2.06565  Sterimol/B2: 2.53625  Sterimol/B3: 4.30754
  Sterimol/B4: 7.21995  Sterimol/L: 13.088 
 
 Surface and Volume Properties
  Accessible surface: 454.186  Positive charged surface: 249.175  Negative charged surface: 205.011  Volume: 227.875
  Hydrophobic surface: 335.059  Hydrophilic surface: 119.127
 
 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


MMs01210758
COMGENEX-ZINC06801414