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CHEMSTAR-ZINC04016549

 MMsINC code: MMs01087567
Type: Neutral
Formula: C12H6BrN5O5
SMILES:   Brc1ccc(Nc2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C12H6BrN5O5/c13-6-1-3-7(4-2-6)14-10-8(17(19)20)5-9(18(21)22)11-12(10)16-23-15-11/h1-5,14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.114 g/mol  logS: -6.1307  SlogP: 3.5453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156493  Sterimol/B1: 2.59813  Sterimol/B2: 4.58386  Sterimol/B3: 5.49435
  Sterimol/B4: 5.56728  Sterimol/L: 14.7246 
 
 Surface and Volume Properties
  Accessible surface: 497.447  Positive charged surface: 151.435  Negative charged surface: 346.012  Volume: 260.125
  Hydrophobic surface: 250.523  Hydrophilic surface: 246.924
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.