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SIAL-ZINC04797075

 MMsINC code: MMs03925749
Type: Neutral
Formula: C14H12N4O5
SMILES:   O(CC)c1ccc(N=Nc2c([N+](=O)[O-])cccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N4O5/c1-2-23-11-8-6-10(7-9-11)15-16-14-12(17(19)20)4-3-5-13(14)18(21)22/h3-9H,2H2,1H3/b16-15-

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Potential Energy
Epot(MMFF94)=136.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.273 g/mol  logS: -5.23573  SlogP: 4.3171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224981  Sterimol/B1: 3.57924  Sterimol/B2: 4.38799  Sterimol/B3: 4.75897
  Sterimol/B4: 6.22469  Sterimol/L: 12.4364 
 
 Surface and Volume Properties
  Accessible surface: 500.378  Positive charged surface: 235.179  Negative charged surface: 265.199  Volume: 265.875
  Hydrophobic surface: 338.186  Hydrophilic surface: 162.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.