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APOLLO-ZINC00158472

 MMsINC code: MMs00044920
Type: Ionized
Formula: C11H8FN2O2-
SMILES:   Fc1ccc(-n2ncc(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C11H9FN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.195 g/mol  logS: -2.37701  SlogP: 0.68332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259678  Sterimol/B1: 2.10439  Sterimol/B2: 2.14967  Sterimol/B3: 2.96044
  Sterimol/B4: 5.9293  Sterimol/L: 13.225 
 
 Surface and Volume Properties
  Accessible surface: 397.036  Positive charged surface: 188.894  Negative charged surface: 208.142  Volume: 192.75
  Hydrophobic surface: 288.405  Hydrophilic surface: 108.631
 
 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:


MMs00044919
APOLLO-ZINC00158472