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NCID-ZINC04517582

 MMsINC code: MMs02388893
Type: Ionized
Formula: C11H9N3O8-2
SMILES:   O=C([O-])C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C11H11N3O8/c15-10(16)4-3-8(11(17)18)12-7-2-1-6(13(19)20)5-9(7)14(21)22/h1-2,5,8,12H,3-4H2,(H,15,16)(H,17,18)/p-2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=102.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.206 g/mol  logS: -3.35807  SlogP: -1.4365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199761  Sterimol/B1: 2.97948  Sterimol/B2: 4.40291  Sterimol/B3: 5.45437
  Sterimol/B4: 6.08698  Sterimol/L: 12.7073 
 
 Surface and Volume Properties
  Accessible surface: 482.564  Positive charged surface: 155.611  Negative charged surface: 326.953  Volume: 239.625
  Hydrophobic surface: 145.376  Hydrophilic surface: 337.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02388892
NCID-ZINC04517582