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MAYBRIDGE-ZINC01044811

 MMsINC code: MMs02155731
Type: Tautomer
Formula: C10H9F6N5
SMILES:   FC(F)(F)c1cc(cc(NC(NC(N)=N)=N)c1)C(F)(F)F
InChI:   InChI=1/C10H9F6N5/c11-9(12,13)4-1-5(10(14,15)16)3-6(2-4)20-8(19)21-7(17)18/h1-3H,(H6,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.205 g/mol  logS: -4.27733  SlogP: 3.17694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659386  Sterimol/B1: 2.86228  Sterimol/B2: 3.06316  Sterimol/B3: 4.4521
  Sterimol/B4: 4.89667  Sterimol/L: 13.6997 
 
 Surface and Volume Properties
  Accessible surface: 470.586  Positive charged surface: 184.513  Negative charged surface: 286.073  Volume: 224.25
  Hydrophobic surface: 72.0381  Hydrophilic surface: 398.5479
 
 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:


MMs02155730
MAYBRIDGE-ZINC01044811