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NANOSIN-ZINC04256050

 MMsINC code: MMs02204489
Type: Neutral
Formula: C6H3BrN2O4
SMILES:   Brc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1
InChI:   InChI=1/C6H3BrN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.004 g/mol  logS: -4.05573  SlogP: 2.2655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274935  Sterimol/B1: 2.4673  Sterimol/B2: 2.55601  Sterimol/B3: 3.11392
  Sterimol/B4: 5.43074  Sterimol/L: 10.5114 
 
 Surface and Volume Properties
  Accessible surface: 351.7  Positive charged surface: 70.4678  Negative charged surface: 281.232  Volume: 154.75
  Hydrophobic surface: 204.29  Hydrophilic surface: 147.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.