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CHEMBLOCK-ZINC00078556

 MMsINC code: MMs00494411
Type: Neutral
Formula: C13H9BrN4O3
SMILES:   Brc1ccc(cc1)COn1nnc2c1cc([N+](=O)[O-])cc2
InChI:   InChI=1/C13H9BrN4O3/c14-10-3-1-9(2-4-10)8-21-17-13-7-11(18(19)20)5-6-12(13)15-16-17/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.144 g/mol  logS: -4.83197  SlogP: 2.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595425  Sterimol/B1: 2.41994  Sterimol/B2: 4.34466  Sterimol/B3: 4.81667
  Sterimol/B4: 5.39374  Sterimol/L: 16.2516 
 
 Surface and Volume Properties
  Accessible surface: 527.14  Positive charged surface: 182.134  Negative charged surface: 345.006  Volume: 260.125
  Hydrophobic surface: 377.213  Hydrophilic surface: 149.927
 
 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.