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ENAMINE-ZINC03356938

 MMsINC code: MMs01393309
Type: Neutral
Formula: C10H7FN2O2
SMILES:   Fc1ccc(-n2cncc2C(O)=O)cc1
InChI:   InChI=1/C10H7FN2O2/c11-7-1-3-8(4-2-7)13-6-12-5-9(13)10(14)15/h1-6H,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.176 g/mol  logS: -2.12427  SlogP: 1.7096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904155  Sterimol/B1: 2.14731  Sterimol/B2: 3.02325  Sterimol/B3: 3.43903
  Sterimol/B4: 5.60939  Sterimol/L: 11.5724 
 
 Surface and Volume Properties
  Accessible surface: 369.896  Positive charged surface: 216.464  Negative charged surface: 153.432  Volume: 175.625
  Hydrophobic surface: 264.546  Hydrophilic surface: 105.35
 
 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


MMs01393310
ENAMINE-ZINC03356938