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CHEMBRIDGE-ZINC04841725

 MMsINC code: MMs00798962
Type: Neutral
Formula: C13H13F3N2O
SMILES:   FC(F)(F)c1cc(OCCCn2ccnc2)ccc1
InChI:   InChI=1/C13H13F3N2O/c14-13(15,16)11-3-1-4-12(9-11)19-8-2-6-18-7-5-17-10-18/h1,3-5,7,9-10H,2,6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.254 g/mol  logS: -2.98615  SlogP: 3.9489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408219  Sterimol/B1: 2.54589  Sterimol/B2: 3.36764  Sterimol/B3: 3.84183
  Sterimol/B4: 5.57975  Sterimol/L: 16.454 
 
 Surface and Volume Properties
  Accessible surface: 491.459  Positive charged surface: 279.295  Negative charged surface: 212.164  Volume: 235.375
  Hydrophobic surface: 346.342  Hydrophilic surface: 145.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.