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CHEMBRIDGE-ZINC01160866

 MMsINC code: MMs00675988
Type: Neutral
Formula: C9H9F6N3O2
SMILES:   FC(F)(F)C1(O)Nc2n(nc(c2)C)C(O)(C1)C(F)(F)F
InChI:   InChI=1/C9H9F6N3O2/c1-4-2-5-16-6(19,8(10,11)12)3-7(20,9(13,14)15)18(5)17-4/h2,16,19-20H,3H2,1H3/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.178 g/mol  logS: -2.35947  SlogP: 2.61672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185327  Sterimol/B1: 3.20167  Sterimol/B2: 3.49898  Sterimol/B3: 3.53016
  Sterimol/B4: 5.2854  Sterimol/L: 10.8798 
 
 Surface and Volume Properties
  Accessible surface: 417.062  Positive charged surface: 177.3  Negative charged surface: 239.762  Volume: 206.625
  Hydrophobic surface: 162.115  Hydrophilic surface: 254.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.