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PUBCHEM-ZINC05425117

 MMsINC code: MMs03266371
Type: Neutral
Formula: C6H8BrN3O2
SMILES:   BrCCn1cc([N+](=O)[O-])nc1C
InChI:   InChI=1/C6H8BrN3O2/c1-5-8-6(10(11)12)4-9(5)3-2-7/h4H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.053 g/mol  logS: -2.07042  SlogP: 1.76102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0975112  Sterimol/B1: 2.39604  Sterimol/B2: 2.67438  Sterimol/B3: 2.77324
  Sterimol/B4: 6.10259  Sterimol/L: 12.2371 
 
 Surface and Volume Properties
  Accessible surface: 380.394  Positive charged surface: 150.172  Negative charged surface: 230.221  Volume: 168.75
  Hydrophobic surface: 154.669  Hydrophilic surface: 225.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.