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KEYORGANICS-ZINC04023613

 MMsINC code: MMs02116377
Type: Neutral
Formula: C10H5BrF3N3O
SMILES:   BrC=1C(=O)NC(=NC=1C(F)(F)F)c1ncccc1
InChI:   InChI=1/C10H5BrF3N3O/c11-6-7(10(12,13)14)16-8(17-9(6)18)5-3-1-2-4-15-5/h1-4H,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=71.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.068 g/mol  logS: -3.87015  SlogP: 2.6556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131285  Sterimol/B1: 2.5495  Sterimol/B2: 2.5724  Sterimol/B3: 2.70958
  Sterimol/B4: 6.21735  Sterimol/L: 13.404 
 
 Surface and Volume Properties
  Accessible surface: 431.961  Positive charged surface: 170.563  Negative charged surface: 261.397  Volume: 210.25
  Hydrophobic surface: 247.23  Hydrophilic surface: 184.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.