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PUBCHEM-ZINC05116333

 MMsINC code: MMs03204089
Type: Neutral
Formula: C6H9N3O3
SMILES:   OCCn1cc(nc1[N+](=O)[O-])C
InChI:   InChI=1/C6H9N3O3/c1-5-4-8(2-3-10)6(7-5)9(11)12/h4,10H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.156 g/mol  logS: -1.38593  SlogP: 0.35842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869664  Sterimol/B1: 2.51877  Sterimol/B2: 2.84369  Sterimol/B3: 3.13579
  Sterimol/B4: 5.84444  Sterimol/L: 11.0938 
 
 Surface and Volume Properties
  Accessible surface: 353.382  Positive charged surface: 208.546  Negative charged surface: 144.836  Volume: 148.25
  Hydrophobic surface: 183.915  Hydrophilic surface: 169.467
 
 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.