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ALFAAESAR-ZINC01608652

 MMsINC code: MMs00021495
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)=59.9919 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: 9.2506e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0986  Sterimol/B3: 2.497
  Sterimol/B4: 5.09623  Sterimol/L: 13.122 
 
 Surface and Volume Properties
  Accessible surface: 368.282  Positive charged surface: 126.425  Negative charged surface: 241.857  Volume: 162.125
  Hydrophobic surface: 195.883  Hydrophilic surface: 172.399
 
 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.