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ASINEX-ZINC04453808

 MMsINC code: MMs00337911
Type: Neutral
Formula: C10H9FN2O2
SMILES:   Fc1cc2nc([nH]c2cc1)CCC(O)=O
InChI:   InChI=1/C10H9FN2O2/c11-6-1-2-7-8(5-6)13-9(12-7)3-4-10(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.5605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.192 g/mol  logS: -1.84417  SlogP: 1.71917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331101  Sterimol/B1: 2.54232  Sterimol/B2: 3.40437  Sterimol/B3: 3.42699
  Sterimol/B4: 4.37622  Sterimol/L: 13.8106 
 
 Surface and Volume Properties
  Accessible surface: 401.95  Positive charged surface: 235.265  Negative charged surface: 166.685  Volume: 182.125
  Hydrophobic surface: 259.752  Hydrophilic surface: 142.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00337912
ASINEX-ZINC04453808