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PUBCHEM-ZINC05425141

 MMsINC code: MMs03266383
Type: Neutral
Formula: C8H11N3O4
SMILES:   O(C(=O)C)CCn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C8H11N3O4/c1-6-9-5-8(11(13)14)10(6)3-4-15-7(2)12/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -1.39242  SlogP: 0.92922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744781  Sterimol/B1: 2.11726  Sterimol/B2: 2.94177  Sterimol/B3: 3.50443
  Sterimol/B4: 7.73968  Sterimol/L: 12.4002 
 
 Surface and Volume Properties
  Accessible surface: 415.56  Positive charged surface: 237.822  Negative charged surface: 177.739  Volume: 185.5
  Hydrophobic surface: 276.358  Hydrophilic surface: 139.202
 
 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.