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ENAMINE-ZINC06639629

 MMsINC code: MMs01688786
Type: Neutral
Formula: C14H9F3N4O
SMILES:   FC(F)(F)c1cc(Oc2nnnn2-c2ccccc2)ccc1
InChI:   InChI=1/C14H9F3N4O/c15-14(16,17)10-5-4-8-12(9-10)22-13-18-19-20-21(13)11-6-2-1-3-7-11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.247 g/mol  logS: -4.49433  SlogP: 3.7849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277796  Sterimol/B1: 2.73565  Sterimol/B2: 2.74806  Sterimol/B3: 3.19753
  Sterimol/B4: 6.90002  Sterimol/L: 14.7892 
 
 Surface and Volume Properties
  Accessible surface: 496.65  Positive charged surface: 175.473  Negative charged surface: 286.857  Volume: 249.125
  Hydrophobic surface: 348.857  Hydrophilic surface: 147.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.