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MAYBRIDGE-ZINC00109651

 MMsINC code: MMs02133182
Type: Neutral
Formula: C9H10F3N3O
SMILES:   FC(F)(F)c1cc(OCC)c(nc1)C(N)=N
InChI:   InChI=1/C9H10F3N3O/c1-2-16-6-3-5(9(10,11)12)4-15-7(6)8(13)14/h3-4H,2H2,1H3,(H3,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.193 g/mol  logS: -2.16668  SlogP: 2.09467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395699  Sterimol/B1: 2.37936  Sterimol/B2: 2.54741  Sterimol/B3: 2.8976
  Sterimol/B4: 7.44087  Sterimol/L: 11.1533 
 
 Surface and Volume Properties
  Accessible surface: 405.874  Positive charged surface: 227.562  Negative charged surface: 178.312  Volume: 188.125
  Hydrophobic surface: 158.304  Hydrophilic surface: 247.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02133183
MAYBRIDGE-ZINC00109651