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NCID-ZINC05011459

 MMsINC code: MMs02427736
Type: Neutral
Formula: C11H9N3O5
SMILES:   O=C\C=C/C=C\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C11H9N3O5/c15-7-3-1-2-6-12-10-5-4-9(13(16)17)8-11(10)14(18)19/h1-8,12H/b3-1-,6-2-

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Potential Energy
Epot(MMFF94)=104.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.209 g/mol  logS: -3.57274  SlogP: 2.1837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00266083  Sterimol/B1: 2.28926  Sterimol/B2: 2.47421  Sterimol/B3: 2.56996
  Sterimol/B4: 6.62378  Sterimol/L: 16.0162 
 
 Surface and Volume Properties
  Accessible surface: 451.856  Positive charged surface: 155.449  Negative charged surface: 296.407  Volume: 217.5
  Hydrophobic surface: 228.318  Hydrophilic surface: 223.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.