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NCID-ZINC04896793

 MMsINC code: MMs02413835
Type: Neutral
Formula: C12H8F2N4O2
SMILES:   Fc1cc(N)cc(F)c1N=Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8F2N4O2/c13-10-5-7(15)6-11(14)12(10)17-16-8-1-3-9(4-2-8)18(19)20/h1-6H,15H2/b17-16+

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Potential Energy
Epot(MMFF94)=78.4677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.218 g/mol  logS: -4.37875  SlogP: 3.8706  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.83275e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10339  Sterimol/B3: 2.48765
  Sterimol/B4: 5.58543  Sterimol/L: 16.3391 
 
 Surface and Volume Properties
  Accessible surface: 469.596  Positive charged surface: 212.841  Negative charged surface: 256.755  Volume: 223.75
  Hydrophobic surface: 324.318  Hydrophilic surface: 145.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.