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PUBCHEM-ZINC06295217

 MMsINC code: MMs03663944
Type: Neutral
Formula: C12H10F3N3O2
SMILES:   FC(F)(F)c1[nH]nc(O)c1\C=N\c1ccc(O)cc1C
InChI:   InChI=1/C12H10F3N3O2/c1-6-4-7(19)2-3-9(6)16-5-8-10(12(13,14)15)17-18-11(8)20/h2-5,19H,1H3,(H2,17,18,20)/b16-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.225 g/mol  logS: -2.70296  SlogP: 3.21022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772458  Sterimol/B1: 2.25892  Sterimol/B2: 2.64508  Sterimol/B3: 4.1921
  Sterimol/B4: 6.39897  Sterimol/L: 13.7377 
 
 Surface and Volume Properties
  Accessible surface: 474.858  Positive charged surface: 234.061  Negative charged surface: 240.797  Volume: 231
  Hydrophobic surface: 197.008  Hydrophilic surface: 277.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03663945
PUBCHEM-ZINC06295217