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MAYBRIDGE-ZINC00061081

 MMsINC code: MMs02126704
Type: Tautomer
Formula: C9H10F3N5
SMILES:   FC(F)(F)c1cc(NC(NC(N)=N)=N)ccc1
InChI:   InChI=1/C9H10F3N5/c10-9(11,12)5-2-1-3-6(4-5)16-8(15)17-7(13)14/h1-4H,(H6,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.208 g/mol  logS: -3.22078  SlogP: 1.84664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256051  Sterimol/B1: 2.251  Sterimol/B2: 2.5608  Sterimol/B3: 3.28027
  Sterimol/B4: 5.33516  Sterimol/L: 14.2571 
 
 Surface and Volume Properties
  Accessible surface: 425.333  Positive charged surface: 218.28  Negative charged surface: 207.052  Volume: 198.125
  Hydrophobic surface: 127.504  Hydrophilic surface: 297.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02126703
MAYBRIDGE-ZINC00061081