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IFLAB-ZINC04160161

 MMsINC code: MMs02023028
Type: Neutral
Formula: C12H9F3N4O
SMILES:   FC(F)(F)c1ccccc1\C=N\NC=1NC(=O)C=CN=1
InChI:   InChI=1/C12H9F3N4O/c13-12(14,15)9-4-2-1-3-8(9)7-17-19-11-16-6-5-10(20)18-11/h1-7H,(H2,16,18,19,20)/b17-7+

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Potential Energy
Epot(MMFF94)=51.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.225 g/mol  logS: -3.57151  SlogP: 1.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00732089  Sterimol/B1: 2.6358  Sterimol/B2: 2.64034  Sterimol/B3: 3.20814
  Sterimol/B4: 5.17139  Sterimol/L: 14.8752 
 
 Surface and Volume Properties
  Accessible surface: 456.345  Positive charged surface: 246.444  Negative charged surface: 209.901  Volume: 226.125
  Hydrophobic surface: 258.829  Hydrophilic surface: 197.516
 
 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: no related molecules available.