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ACROSORGANICS-ZINC03860913

 MMsINC code: MMs00015634
Type: Neutral
Formula: C6H4BrN3O4
SMILES:   Brc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
InChI:   InChI=1/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.019 g/mol  logS: -3.77661  SlogP: 1.8477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00991797  Sterimol/B1: 2.43358  Sterimol/B2: 2.43384  Sterimol/B3: 3.62445
  Sterimol/B4: 6.61923  Sterimol/L: 10.2147 
 
 Surface and Volume Properties
  Accessible surface: 362.426  Positive charged surface: 89.0117  Negative charged surface: 273.414  Volume: 164.5
  Hydrophobic surface: 164.022  Hydrophilic surface: 198.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.