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CHEMBLOCK-ZINC04615418

 MMsINC code: MMs00562082
Type: Neutral
Formula: C10H5BrF3N3O2
SMILES:   Brc1c([nH]nc1C(F)(F)F)-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H5BrF3N3O2/c11-7-8(15-16-9(7)10(12,13)14)5-3-1-2-4-6(5)17(18)19/h1-4H,(H,15,16)

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Potential Energy
Epot(MMFF94)=95.9796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.067 g/mol  logS: -5.30619  SlogP: 4.0777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092914  Sterimol/B1: 2.59224  Sterimol/B2: 3.68742  Sterimol/B3: 3.7332
  Sterimol/B4: 6.30313  Sterimol/L: 12.7133 
 
 Surface and Volume Properties
  Accessible surface: 432.036  Positive charged surface: 127.96  Negative charged surface: 304.076  Volume: 219.375
  Hydrophobic surface: 220.231  Hydrophilic surface: 211.805
 
 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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Ions/Tautomers related molecules: no related molecules available.