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PUBCHEM-ZINC01574554

 MMsINC code: MMs02815013
Type: Neutral
Formula: C8H13N3O3
SMILES:   OCCCCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C8H13N3O3/c12-7-3-1-2-5-10-6-4-9-8(10)11(13)14/h4,6,12H,1-3,5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -1.67785  SlogP: 1.2203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695062  Sterimol/B1: 2.17338  Sterimol/B2: 2.91055  Sterimol/B3: 3.58945
  Sterimol/B4: 5.88252  Sterimol/L: 13.6191 
 
 Surface and Volume Properties
  Accessible surface: 410.655  Positive charged surface: 273.524  Negative charged surface: 137.131  Volume: 183.25
  Hydrophobic surface: 237.937  Hydrophilic surface: 172.718
 
 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.