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ASINEX-ZINC04587445

 MMsINC code: MMs00353839
Type: Neutral
Formula: C5H5BrN4O5
SMILES:   Brc1nc([N+](=O)[O-])c([N+](=O)[O-])n1CCO
InChI:   InChI=1/C5H5BrN4O5/c6-5-7-3(9(12)13)4(10(14)15)8(5)1-2-11/h11H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.022 g/mol  logS: -3.57568  SlogP: 0.7207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10693  Sterimol/B1: 2.46831  Sterimol/B2: 3.35836  Sterimol/B3: 4.3702
  Sterimol/B4: 5.40781  Sterimol/L: 11.5215 
 
 Surface and Volume Properties
  Accessible surface: 388.35  Positive charged surface: 119.703  Negative charged surface: 268.648  Volume: 175.5
  Hydrophobic surface: 149.833  Hydrophilic surface: 238.517
 
 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.