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NCID-ZINC05834929

 MMsINC code: MMs02504409
Type: Neutral
Formula: C15H11F5N2O6
SMILES:   Fc1c(OC2=NC(=O)N(C=C2)C2OC(CO)C(O)C2O)c(F)c(F)c(F)c1F
InChI:   InChI=1/C15H11F5N2O6/c16-6-7(17)9(19)13(10(20)8(6)18)28-5-1-2-22(15(26)21-5)14-12(25)11(24)4(3-23)27-14/h1-2,4,11-12,14,23-25H,3H2/t4-,11+,12-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.251 g/mol  logS: -3.40925  SlogP: 0.5477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750012  Sterimol/B1: 2.40658  Sterimol/B2: 3.57144  Sterimol/B3: 4.34799
  Sterimol/B4: 6.18318  Sterimol/L: 15.9177 
 
 Surface and Volume Properties
  Accessible surface: 555.243  Positive charged surface: 284.126  Negative charged surface: 271.117  Volume: 290.5
  Hydrophobic surface: 369.353  Hydrophilic surface: 185.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.