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PUBCHEM-ZINC06344714

 MMsINC code: MMs03678274
Type: Neutral
Formula: C21H15BrN2O2
SMILES:   Brc1ccccc1-c1[n+]([O-])c(c(n1O)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H15BrN2O2/c22-18-14-8-7-13-17(18)21-23(25)19(15-9-3-1-4-10-15)20(24(21)26)16-11-5-2-6-12-16/h1-14,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.267 g/mol  logS: -8.50326  SlogP: 5.1223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883829  Sterimol/B1: 2.70106  Sterimol/B2: 3.50698  Sterimol/B3: 4.42823
  Sterimol/B4: 9.11276  Sterimol/L: 14.685 
 
 Surface and Volume Properties
  Accessible surface: 595.013  Positive charged surface: 284.993  Negative charged surface: 310.019  Volume: 347.75
  Hydrophobic surface: 537.63  Hydrophilic surface: 57.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.