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ASINEX-ZINC04384277

 MMsINC code: MMs00328895
Type: Ionized
Formula: C10H6FN2O2-
SMILES:   Fc1ccc(-n2ncc(c2)C(=O)[O-])cc1
InChI:   InChI=1/C10H7FN2O2/c11-8-1-3-9(4-2-8)13-6-7(5-12-13)10(14)15/h1-6H,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.168 g/mol  logS: -2.06362  SlogP: 0.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.13859e-08  Sterimol/B1: 2.09743  Sterimol/B2: 2.09745  Sterimol/B3: 2.48887
  Sterimol/B4: 5.02164  Sterimol/L: 13.2948 
 
 Surface and Volume Properties
  Accessible surface: 375.235  Positive charged surface: 160.171  Negative charged surface: 215.064  Volume: 177.375
  Hydrophobic surface: 248.666  Hydrophilic surface: 126.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00328894
ASINEX-ZINC04384277