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ASINEX-ZINC06677963

 MMsINC code: MMs00442346
Type: Neutral
Formula: C11H9FN2O2
SMILES:   Fc1ccc(cc1)-c1nn(C)c(c1)C(O)=O
InChI:   InChI=1/C11H9FN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.203 g/mol  logS: -2.52741  SlogP: 2.2836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0062593  Sterimol/B1: 2.09968  Sterimol/B2: 2.4003  Sterimol/B3: 2.51322
  Sterimol/B4: 6.0406  Sterimol/L: 13.7672 
 
 Surface and Volume Properties
  Accessible surface: 415.442  Positive charged surface: 234.935  Negative charged surface: 180.508  Volume: 194.375
  Hydrophobic surface: 296.42  Hydrophilic surface: 119.022
 
 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


MMs00442347
ASINEX-ZINC06677963