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PUBCHEM-ZINC01625599

 MMsINC code: MMs02816678
Type: Neutral
Formula: C6H8BrN3O3
SMILES:   BrCCOCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C6H8BrN3O3/c7-1-4-13-5-9-3-2-8-6(9)10(11)12/h2-3H,1,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.052 g/mol  logS: -2.21675  SlogP: 1.4267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0464783  Sterimol/B1: 2.40742  Sterimol/B2: 2.50773  Sterimol/B3: 3.74846
  Sterimol/B4: 6.28283  Sterimol/L: 11.9475 
 
 Surface and Volume Properties
  Accessible surface: 398.956  Positive charged surface: 198.231  Negative charged surface: 200.726  Volume: 178
  Hydrophobic surface: 175.359  Hydrophilic surface: 223.597
 
 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.