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CHEMBRIDGE-ZINC01152893

 MMsINC code: MMs00673043
Type: Tautomer
Formula: C15H13F6N5
SMILES:   FC(F)(F)c1nc(nc(c1)C(F)(F)F)NC(Nc1ccc(cc1C)C)=N
InChI:   InChI=1/C15H13F6N5/c1-7-3-4-9(8(2)5-7)23-12(22)26-13-24-10(14(16,17)18)6-11(25-13)15(19,20)21/h3-6H,1-2H3,(H3,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.292 g/mol  logS: -6.01074  SlogP: 5.21281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802663  Sterimol/B1: 3.67501  Sterimol/B2: 4.03753  Sterimol/B3: 4.48339
  Sterimol/B4: 5.0747  Sterimol/L: 16.6046 
 
 Surface and Volume Properties
  Accessible surface: 575.257  Positive charged surface: 253.255  Negative charged surface: 322.001  Volume: 295.125
  Hydrophobic surface: 276.633  Hydrophilic surface: 298.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00673042
CHEMBRIDGE-ZINC01152893