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MAYBRIDGE-ZINC01027808

 MMsINC code: MMs02148879
Type: Neutral
Formula: C18H11F6N5O5
SMILES:   FC(F)(F)c1n(ncc1C(=O)n1ncc(C(OCC)=O)c1C(F)(F)F)-c1ccc([N+](=
O)[O-])cc1
InChI:   InChI=1/C18H11F6N5O5/c1-2-34-16(31)12-8-26-28(14(12)18(22,23)24)15(30)11-7-25-27(13(11)17(19,20)21)9-3-5-10(6-4-9)29(32)33/h3-8H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.304 g/mol  logS: -5.94216  SlogP: 4.5028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125508  Sterimol/B1: 2.31229  Sterimol/B2: 2.54407  Sterimol/B3: 3.42929
  Sterimol/B4: 6.32003  Sterimol/L: 21.885 
 
 Surface and Volume Properties
  Accessible surface: 662.538  Positive charged surface: 288.284  Negative charged surface: 374.254  Volume: 354
  Hydrophobic surface: 321.154  Hydrophilic surface: 341.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.