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NCID-ZINC01695803

 MMsINC code: MMs02326655
Type: Neutral
Formula: C12H7BrN2O5
SMILES:   Brc1cc([N+](=O)[O-])c(Oc2cc([N+](=O)[O-])ccc2)cc1
InChI:   InChI=1/C12H7BrN2O5/c13-8-4-5-12(11(6-8)15(18)19)20-10-3-1-2-9(7-10)14(16)17/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.101 g/mol  logS: -5.83844  SlogP: 4.0578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135471  Sterimol/B1: 2.25579  Sterimol/B2: 3.26917  Sterimol/B3: 5.17839
  Sterimol/B4: 6.11436  Sterimol/L: 13.2778 
 
 Surface and Volume Properties
  Accessible surface: 479.72  Positive charged surface: 138.761  Negative charged surface: 340.959  Volume: 243.5
  Hydrophobic surface: 316.286  Hydrophilic surface: 163.434
 
 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.