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MAYBRIDGE-ZINC04390194

 MMsINC code: MMs02173936
Type: Neutral
Formula: C9H10F3N3O2
SMILES:   FC(F)(F)c1cc(OCC)c(nc1)/C(=N\O)/N
InChI:   InChI=1/C9H10F3N3O2/c1-2-17-6-3-5(9(10,11)12)4-14-7(6)8(13)15-16/h3-4,16H,2H2,1H3,(H2,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.192 g/mol  logS: -1.78114  SlogP: 1.9051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336846  Sterimol/B1: 2.37651  Sterimol/B2: 2.56884  Sterimol/B3: 2.81964
  Sterimol/B4: 8.22688  Sterimol/L: 11.9394 
 
 Surface and Volume Properties
  Accessible surface: 428.506  Positive charged surface: 247.771  Negative charged surface: 180.735  Volume: 199.625
  Hydrophobic surface: 158.665  Hydrophilic surface: 269.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.