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ENAMINE-ZINC03278063

 MMsINC code: MMs01346363
Type: Neutral
Formula: C12H9FN2O2
SMILES:   Fc1ccccc1Nc1ncccc1C(O)=O
InChI:   InChI=1/C12H9FN2O2/c13-9-5-1-2-6-10(9)15-11-8(12(16)17)4-3-7-14-11/h1-7H,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.214 g/mol  logS: -2.3227  SlogP: 2.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187264  Sterimol/B1: 2.17469  Sterimol/B2: 2.91747  Sterimol/B3: 3.65446
  Sterimol/B4: 5.48481  Sterimol/L: 12.3913 
 
 Surface and Volume Properties
  Accessible surface: 410.779  Positive charged surface: 241.264  Negative charged surface: 169.515  Volume: 204.25
  Hydrophobic surface: 308.855  Hydrophilic surface: 101.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01346364
ENAMINE-ZINC03278063