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CHEMBLOCK-ZINC01233802

 MMsINC code: MMs00517759
Type: Neutral
Formula: C14H9BrN2O5
SMILES:   Brc1ccc(cc1[N+](=O)[O-])\C=N\c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C14H9BrN2O5/c15-11-3-1-8(5-12(11)17(21)22)7-16-9-2-4-13(18)10(6-9)14(19)20/h1-7,18H,(H,19,20)/b16-7+

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Potential Energy
Epot(MMFF94)=86.2396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.139 g/mol  logS: -4.79769  SlogP: 3.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300117  Sterimol/B1: 2.24764  Sterimol/B2: 3.07617  Sterimol/B3: 3.78685
  Sterimol/B4: 5.63259  Sterimol/L: 16.5236 
 
 Surface and Volume Properties
  Accessible surface: 537.746  Positive charged surface: 240.213  Negative charged surface: 297.533  Volume: 273.125
  Hydrophobic surface: 317.637  Hydrophilic surface: 220.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00517760
CHEMBLOCK-ZINC01233802