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NCID-ZINC01676462

 MMsINC code: MMs02311654
Type: Neutral
Formula: C6H2Br2N2O4
SMILES:   Brc1c([N+](=O)[O-])cc(Br)cc1[N+](=O)[O-]
InChI:   InChI=1/C6H2Br2N2O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.9 g/mol  logS: -5.14612  SlogP: 3.028  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.86646e-07  Sterimol/B1: 2.16654  Sterimol/B2: 2.16695  Sterimol/B3: 4.7479
  Sterimol/B4: 6.1317  Sterimol/L: 10.6888 
 
 Surface and Volume Properties
  Accessible surface: 373.8  Positive charged surface: 59.0061  Negative charged surface: 314.794  Volume: 178
  Hydrophobic surface: 236.544  Hydrophilic surface: 137.256
 
 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.