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PUBCHEM-ZINC02787566

 MMsINC code: MMs02926450
Type: Neutral
Formula: C14H9BrF3N3
SMILES:   Brc1c2n(nc1C)C(=CC(=N2)c1ccccc1)C(F)(F)F
InChI:   InChI=1/C14H9BrF3N3/c1-8-12(15)13-19-10(9-5-3-2-4-6-9)7-11(14(16,17)18)21(13)20-8/h2-7H,1H3

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Potential Energy
Epot(MMFF94)=66.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.145 g/mol  logS: -5.45671  SlogP: 4.91152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120056  Sterimol/B1: 2.63587  Sterimol/B2: 2.64043  Sterimol/B3: 4.35236
  Sterimol/B4: 6.68883  Sterimol/L: 14.6856 
 
 Surface and Volume Properties
  Accessible surface: 504.769  Positive charged surface: 170.93  Negative charged surface: 333.839  Volume: 263.875
  Hydrophobic surface: 382.738  Hydrophilic surface: 122.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.