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PUBCHEM-ZINC03074337

 MMsINC code: MMs02989729
Type: Neutral
Formula: C13H8BrN3O6
SMILES:   Brc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O
InChI:   InChI=1/C13H8BrN3O6/c14-10-5-7(1-4-12(10)18)15-13(19)9-3-2-8(16(20)21)6-11(9)17(22)23/h1-6,18H,(H,15,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.126 g/mol  logS: -5.66377  SlogP: 3.2234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691324  Sterimol/B1: 2.38911  Sterimol/B2: 3.19131  Sterimol/B3: 5.79623
  Sterimol/B4: 6.07686  Sterimol/L: 16.2904 
 
 Surface and Volume Properties
  Accessible surface: 528.934  Positive charged surface: 180.328  Negative charged surface: 348.606  Volume: 270.125
  Hydrophobic surface: 305.971  Hydrophilic surface: 222.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.