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CHEMBRIDGE-ZINC03879054

 MMsINC code: MMs00756093
Type: Neutral
Formula: C13H8BrN5O5
SMILES:   Brc1cc(C)c([N+](=O)[O-])cc1Nc1ccc2nonc2c1[N+](=O)[O-]
InChI:   InChI=1/C13H8BrN5O5/c1-6-4-7(14)10(5-11(6)18(20)21)15-9-3-2-8-12(17-24-16-8)13(9)19(22)23/h2-5,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.141 g/mol  logS: -6.29117  SlogP: 3.85372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505515  Sterimol/B1: 2.96966  Sterimol/B2: 3.91223  Sterimol/B3: 4.21548
  Sterimol/B4: 5.89055  Sterimol/L: 14.2949 
 
 Surface and Volume Properties
  Accessible surface: 515.998  Positive charged surface: 164.674  Negative charged surface: 351.324  Volume: 273.875
  Hydrophobic surface: 265.312  Hydrophilic surface: 250.686
 
 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.