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PUBCHEM-ZINC05800341

 MMsINC code: MMs03391872
Type: Neutral
Formula: C12H8F6N4O
SMILES:   FC(F)(F)c1cc(cc(N=Nc2c([nH]nc2O)C)c1)C(F)(F)F
InChI:   InChI=1/C12H8F6N4O/c1-5-9(10(23)22-19-5)21-20-8-3-6(11(13,14)15)2-7(4-8)12(16,17)18/h2-4H,1H3,(H2,19,22,23)/b21-20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.211 g/mol  logS: -4.08952  SlogP: 5.49972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206997  Sterimol/B1: 2.59982  Sterimol/B2: 2.737  Sterimol/B3: 3.2616
  Sterimol/B4: 6.49535  Sterimol/L: 13.794 
 
 Surface and Volume Properties
  Accessible surface: 504.189  Positive charged surface: 182.17  Negative charged surface: 322.019  Volume: 244.375
  Hydrophobic surface: 170.248  Hydrophilic surface: 333.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03391873
PUBCHEM-ZINC05800341