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PUBCHEM-ZINC06622527

 MMsINC code: MMs03826476
Type: Neutral
Formula: C9H6F3N5O
SMILES:   FC(F)(F)c1[nH]nc(O)c1N=Nc1cccnc1
InChI:   InChI=1/C9H6F3N5O/c10-9(11,12)7-6(8(18)17-16-7)15-14-5-2-1-3-13-4-5/h1-4H,(H2,16,17,18)/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.175 g/mol  logS: -1.61436  SlogP: 3.256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013648  Sterimol/B1: 2.53255  Sterimol/B2: 2.74113  Sterimol/B3: 4.20135
  Sterimol/B4: 4.27144  Sterimol/L: 12.937 
 
 Surface and Volume Properties
  Accessible surface: 424.841  Positive charged surface: 219.028  Negative charged surface: 205.812  Volume: 194.25
  Hydrophobic surface: 184.414  Hydrophilic surface: 240.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03826477
PUBCHEM-ZINC06622527