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APOLLO-ZINC00090522

 MMsINC code: MMs00042585
Type: Tautomer
Formula: C8H4BrF3N2
SMILES:   Brc1cc(cc2[nH]cnc12)C(F)(F)F
InChI:   InChI=1/C8H4BrF3N2/c9-5-1-4(8(10,11)12)2-6-7(5)14-3-13-6/h1-3H,(H,13,14)

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Potential Energy
Epot(MMFF94)=37.6515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.032 g/mol  logS: -3.95152  SlogP: 3.6557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275566  Sterimol/B1: 2.16511  Sterimol/B2: 2.54569  Sterimol/B3: 2.81488
  Sterimol/B4: 6.76893  Sterimol/L: 10.8194 
 
 Surface and Volume Properties
  Accessible surface: 369.836  Positive charged surface: 128.663  Negative charged surface: 241.173  Volume: 170.5
  Hydrophobic surface: 220.232  Hydrophilic surface: 149.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00042584
APOLLO-ZINC00090522