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ASINEX-ZINC03921157

 MMsINC code: MMs00294580
Type: Neutral
Formula: C14H9BrF3N3O2
SMILES:   Br\C(=N\Nc1ccc(cc1[N+](=O)[O-])C(F)(F)F)\c1ccccc1
InChI:   InChI=1/C14H9BrF3N3O2/c15-13(9-4-2-1-3-5-9)20-19-11-7-6-10(14(16,17)18)8-12(11)21(22)23/h1-8,19H/b20-13-

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Potential Energy
Epot(MMFF94)=106.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.143 g/mol  logS: -6.30198  SlogP: 5.0937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00709404  Sterimol/B1: 2.61577  Sterimol/B2: 2.65733  Sterimol/B3: 3.2589
  Sterimol/B4: 6.3264  Sterimol/L: 15.6796 
 
 Surface and Volume Properties
  Accessible surface: 529.682  Positive charged surface: 156.247  Negative charged surface: 373.435  Volume: 277.625
  Hydrophobic surface: 343.191  Hydrophilic surface: 186.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.