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PUBCHEM-ZINC03097785

 MMsINC code: MMs02993206
Type: Neutral
Formula: C9H7F3N2O
SMILES:   FC(F)(F)C(=O)\C=C\Nc1ncccc1
InChI:   InChI=1/C9H7F3N2O/c10-9(11,12)7(15)4-6-14-8-3-1-2-5-13-8/h1-6H,(H,13,14)/b6-4+

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Potential Energy
Epot(MMFF94)=60.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.162 g/mol  logS: -1.92137  SlogP: 2.5585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0109334  Sterimol/B1: 2.53454  Sterimol/B2: 2.6366  Sterimol/B3: 2.63952
  Sterimol/B4: 4.54803  Sterimol/L: 13.5716 
 
 Surface and Volume Properties
  Accessible surface: 389.56  Positive charged surface: 161.339  Negative charged surface: 228.222  Volume: 174.625
  Hydrophobic surface: 198.69  Hydrophilic surface: 190.87
 
 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


MMs02993207
PUBCHEM-ZINC03097785