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APOLLO-ZINC00158472

 MMsINC code: MMs00044919
Type: Neutral
Formula: C11H9FN2O2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.203 g/mol  logS: -2.11656  SlogP: 2.01802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412697  Sterimol/B1: 2.14393  Sterimol/B2: 2.20025  Sterimol/B3: 3.24104
  Sterimol/B4: 5.64094  Sterimol/L: 13.7059 
 
 Surface and Volume Properties
  Accessible surface: 403.46  Positive charged surface: 218.53  Negative charged surface: 184.93  Volume: 194.75
  Hydrophobic surface: 292.232  Hydrophilic surface: 111.228
 
 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


MMs00044920
APOLLO-ZINC00158472