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NCID-ZINC01667752

 MMsINC code: MMs02303886
Type: Neutral
Formula: C8H11N3O4
SMILES:   O(CC)c1nc(OCC)ncc1[N+](=O)[O-]
InChI:   InChI=1/C8H11N3O4/c1-3-14-7-6(11(12)13)5-9-8(10-7)15-4-2/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -2.74615  SlogP: 1.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251912  Sterimol/B1: 2.37494  Sterimol/B2: 2.37545  Sterimol/B3: 2.57022
  Sterimol/B4: 7.63167  Sterimol/L: 13.0088 
 
 Surface and Volume Properties
  Accessible surface: 426.649  Positive charged surface: 291.582  Negative charged surface: 135.067  Volume: 186
  Hydrophobic surface: 258.971  Hydrophilic surface: 167.678
 
 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.