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PUBCHEM-ZINC05116571

 MMsINC code: MMs03204295
Type: Neutral
Formula: C6H9N3O3
SMILES:   OCCc1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C6H9N3O3/c1-8-5(2-3-10)7-4-6(8)9(11)12/h4,10H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.156 g/mol  logS: -0.64891  SlogP: 0.22227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937171  Sterimol/B1: 1.969  Sterimol/B2: 2.73307  Sterimol/B3: 2.82709
  Sterimol/B4: 5.79552  Sterimol/L: 11.6946 
 
 Surface and Volume Properties
  Accessible surface: 344.92  Positive charged surface: 226.832  Negative charged surface: 118.088  Volume: 147.25
  Hydrophobic surface: 200.214  Hydrophilic surface: 144.706
 
 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.