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ASINEX-ZINC06677790

 MMsINC code: MMs00442172
Type: Neutral
Formula: C11H9FN2O2
SMILES:   Fc1ccc(cc1)-c1n(nc(c1)C(O)=O)C
InChI:   InChI=1/C11H9FN2O2/c1-14-10(6-9(13-14)11(15)16)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)=55.7684 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: 0.0177658  Sterimol/B1: 2.07985  Sterimol/B2: 2.17178  Sterimol/B3: 2.74615
  Sterimol/B4: 6.61734  Sterimol/L: 13.839 
 
 Surface and Volume Properties
  Accessible surface: 408.111  Positive charged surface: 219.207  Negative charged surface: 188.903  Volume: 193
  Hydrophobic surface: 272.94  Hydrophilic surface: 135.171
 
 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


MMs00442173
ASINEX-ZINC06677790