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PUBCHEM-ZINC05890109

 MMsINC code: MMs03431271
Type: Neutral
Formula: C6H8N4O5
SMILES:   OC(Cn1cc([N+](=O)[O-])nc1[N+](=O)[O-])C
InChI:   InChI=1/C6H8N4O5/c1-4(11)2-8-3-5(9(12)13)7-6(8)10(14)15/h3-4,11H,2H2,1H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.153 g/mol  logS: -2.50124  SlogP: 0.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978566  Sterimol/B1: 3.01593  Sterimol/B2: 3.06859  Sterimol/B3: 3.44779
  Sterimol/B4: 5.77604  Sterimol/L: 11.9988 
 
 Surface and Volume Properties
  Accessible surface: 379.611  Positive charged surface: 169.214  Negative charged surface: 210.397  Volume: 167.875
  Hydrophobic surface: 106.652  Hydrophilic surface: 272.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.