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PUBCHEM-ZINC00265810

 MMsINC code: MMs02648053
Type: Neutral
Formula: C12H10N2O3
SMILES:   O(c1cc(N)cc([N+](=O)[O-])c1)c1ccccc1
InChI:   InChI=1/C12H10N2O3/c13-9-6-10(14(15)16)8-12(7-9)17-11-4-2-1-3-5-11/h1-8H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.223 g/mol  logS: -3.6787  SlogP: 2.9693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12851  Sterimol/B1: 3.08175  Sterimol/B2: 4.64416  Sterimol/B3: 4.77084
  Sterimol/B4: 5.25885  Sterimol/L: 12.6869 
 
 Surface and Volume Properties
  Accessible surface: 432.209  Positive charged surface: 214.1  Negative charged surface: 218.11  Volume: 208.375
  Hydrophobic surface: 288.593  Hydrophilic surface: 143.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.