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MAYBRIDGE-ZINC04300342

 MMsINC code: MMs02163863
Type: Neutral
Formula: C11H11F3N2O2
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NCC2CC2)cc1
InChI:   InChI=1/C11H11F3N2O2/c12-11(13,14)8-3-4-9(10(5-8)16(17)18)15-6-7-1-2-7/h3-5,7,15H,1-2,6H2

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Potential Energy
Epot(MMFF94)=83.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.215 g/mol  logS: -3.65683  SlogP: 3.747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412535  Sterimol/B1: 2.46016  Sterimol/B2: 2.52351  Sterimol/B3: 3.28706
  Sterimol/B4: 6.72569  Sterimol/L: 13.6086 
 
 Surface and Volume Properties
  Accessible surface: 450.904  Positive charged surface: 183.341  Negative charged surface: 267.563  Volume: 213.75
  Hydrophobic surface: 218.342  Hydrophilic surface: 232.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.