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PUBCHEM-ZINC05671375

 MMsINC code: MMs03342357
Type: Neutral
Formula: C12H9N3O3
SMILES:   O=C(n1nccc1)\C=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H9N3O3/c16-12(14-8-2-7-13-14)6-5-10-3-1-4-11(9-10)15(17)18/h1-9H/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.222 g/mol  logS: -3.16619  SlogP: 2.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.51409e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09816  Sterimol/B3: 2.56479
  Sterimol/B4: 5.85455  Sterimol/L: 16.1281 
 
 Surface and Volume Properties
  Accessible surface: 455.83  Positive charged surface: 200.778  Negative charged surface: 255.052  Volume: 216.625
  Hydrophobic surface: 300.052  Hydrophilic surface: 155.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.