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PUBCHEM-ZINC05515125

 MMsINC code: MMs03294426
Type: Neutral
Formula: C9H7F3N2O
SMILES:   FC(F)(F)C(=O)\N=C(\N)/c1ccccc1
InChI:   InChI=1/C9H7F3N2O/c10-9(11,12)8(15)14-7(13)6-4-2-1-3-5-6/h1-5H,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=70.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.162 g/mol  logS: -3.20207  SlogP: 1.9007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355457  Sterimol/B1: 3.09975  Sterimol/B2: 3.3077  Sterimol/B3: 3.51359
  Sterimol/B4: 4.31719  Sterimol/L: 12.6429 
 
 Surface and Volume Properties
  Accessible surface: 384.073  Positive charged surface: 152.565  Negative charged surface: 231.507  Volume: 171.5
  Hydrophobic surface: 184.974  Hydrophilic surface: 199.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.