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NCID-ZINC05104153

 MMsINC code: MMs02440502
Type: Neutral
Formula: C12H9N3O3
SMILES:   O=NN(c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C12H9N3O3/c16-13-14(10-4-2-1-3-5-10)11-6-8-12(9-7-11)15(17)18/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.222 g/mol  logS: -4.22878  SlogP: 3.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593958  Sterimol/B1: 2.44325  Sterimol/B2: 2.99047  Sterimol/B3: 3.40999
  Sterimol/B4: 6.15794  Sterimol/L: 13.8174 
 
 Surface and Volume Properties
  Accessible surface: 428.499  Positive charged surface: 167.813  Negative charged surface: 260.686  Volume: 212.375
  Hydrophobic surface: 345.974  Hydrophilic surface: 82.525
 
 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.