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SIAL-ZINC04566258

 MMsINC code: MMs03923332
Type: Neutral
Formula: C8H6N2O4
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=C/[N+](=O)[O-]
InChI:   InChI=1/C8H6N2O4/c11-9(12)6-5-7-1-3-8(4-2-7)10(13)14/h1-6H/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.146 g/mol  logS: -3.18195  SlogP: 1.8422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665245  Sterimol/B1: 2.097  Sterimol/B2: 2.93194  Sterimol/B3: 3.67739
  Sterimol/B4: 4.7236  Sterimol/L: 11.5906 
 
 Surface and Volume Properties
  Accessible surface: 351.798  Positive charged surface: 143.465  Negative charged surface: 208.333  Volume: 157.375
  Hydrophobic surface: 202.272  Hydrophilic surface: 149.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.