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CHEMBRIDGE-ZINC04951249

 MMsINC code: MMs00813766
Type: Neutral
Formula: C12H9BrN4O2
SMILES:   Brc1ccc(N=NNc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H9BrN4O2/c13-9-1-3-10(4-2-9)14-16-15-11-5-7-12(8-6-11)17(18)19/h1-8H,(H,14,15)

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Potential Energy
Epot(MMFF94)=67.2649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.134 g/mol  logS: -4.85559  SlogP: 4.4681  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.51144e-07  Sterimol/B1: 2.16316  Sterimol/B2: 2.16884  Sterimol/B3: 2.56416
  Sterimol/B4: 5.7456  Sterimol/L: 17.4292 
 
 Surface and Volume Properties
  Accessible surface: 507.201  Positive charged surface: 175.757  Negative charged surface: 331.444  Volume: 248
  Hydrophobic surface: 399.468  Hydrophilic surface: 107.733
 
 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.