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PUBCHEM-ZINC05116976

 MMsINC code: MMs03204612
Type: Neutral
Formula: C6H9N3O4
SMILES:   OCc1ncc([N+](=O)[O-])n1CCO
InChI:   InChI=1/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.155 g/mol  logS: -0.3849  SlogP: -0.1913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141621  Sterimol/B1: 2.18923  Sterimol/B2: 2.26997  Sterimol/B3: 3.29726
  Sterimol/B4: 7.11064  Sterimol/L: 10.6209 
 
 Surface and Volume Properties
  Accessible surface: 355.793  Positive charged surface: 226.189  Negative charged surface: 129.603  Volume: 154.625
  Hydrophobic surface: 152.295  Hydrophilic surface: 203.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.