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CHEMBRIDGE-ZINC01120186

 MMsINC code: MMs00664262
Type: Neutral
Formula: C15H10BrN3O3
SMILES:   Brc1ccc(cc1)-c1nc(on1)Cc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H10BrN3O3/c16-12-7-5-10(6-8-12)15-17-14(22-18-15)9-11-3-1-2-4-13(11)19(20)21/h1-8H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.167 g/mol  logS: -6.86728  SlogP: 3.99807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083394  Sterimol/B1: 2.56127  Sterimol/B2: 3.08891  Sterimol/B3: 4.40734
  Sterimol/B4: 6.73432  Sterimol/L: 15.8593 
 
 Surface and Volume Properties
  Accessible surface: 531.564  Positive charged surface: 216.202  Negative charged surface: 315.363  Volume: 277.75
  Hydrophobic surface: 426.909  Hydrophilic surface: 104.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.