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APOLLO-ZINC02383406

 MMsINC code: MMs00051898
Type: Neutral
Formula: C10H8F3N3O2
SMILES:   FC(F)(F)C(=O)\C(=C/Nc1ncccn1)\C(=O)C
InChI:   InChI=1/C10H8F3N3O2/c1-6(17)7(8(18)10(11,12)13)5-16-9-14-3-2-4-15-9/h2-5H,1H3,(H,14,15,16)/b7-5+

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Potential Energy
Epot(MMFF94)=49.8742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.187 g/mol  logS: -2.72115  SlogP: 1.9127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0368448  Sterimol/B1: 2.17957  Sterimol/B2: 2.44583  Sterimol/B3: 3.99081
  Sterimol/B4: 6.22522  Sterimol/L: 13.4264 
 
 Surface and Volume Properties
  Accessible surface: 434.787  Positive charged surface: 213.078  Negative charged surface: 221.709  Volume: 204.375
  Hydrophobic surface: 232.959  Hydrophilic surface: 201.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.