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PUBCHEM-ZINC04576594

 MMsINC code: MMs03136903
Type: Neutral
Formula: C9H9Br2NO2
SMILES:   BrC(C(Br)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H9Br2NO2/c1-6(10)9(11)7-4-2-3-5-8(7)12(13)14/h2-6,9H,1H3/t6-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.984 g/mol  logS: -4.66294  SlogP: 4.3296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105787  Sterimol/B1: 3.57872  Sterimol/B2: 3.74912  Sterimol/B3: 4.16164
  Sterimol/B4: 5.28113  Sterimol/L: 11.0853 
 
 Surface and Volume Properties
  Accessible surface: 396.548  Positive charged surface: 137.764  Negative charged surface: 258.784  Volume: 213.375
  Hydrophobic surface: 194.795  Hydrophilic surface: 201.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.