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PUBCHEM-ZINC05886154

 MMsINC code: MMs03429082
Type: Tautomer
Formula: C11H7F6N5O
SMILES:   FC(F)(F)c1cc(cc(N=Nc2c([nH]nc2O)N)c1)C(F)(F)F
InChI:   InChI=1/C11H7F6N5O/c12-10(13,14)4-1-5(11(15,16)17)3-6(2-4)19-20-7-8(18)21-22-9(7)23/h1-3H,(H4,18,21,22,23)/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.199 g/mol  logS: -3.80827  SlogP: 4.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170201  Sterimol/B1: 2.74823  Sterimol/B2: 2.75653  Sterimol/B3: 4.59704
  Sterimol/B4: 5.00432  Sterimol/L: 14.0638 
 
 Surface and Volume Properties
  Accessible surface: 494.874  Positive charged surface: 171.156  Negative charged surface: 323.718  Volume: 236.625
  Hydrophobic surface: 110.781  Hydrophilic surface: 384.093
 
 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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Parent related molecule:


MMs03429081
PUBCHEM-ZINC05886154