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PUBCHEM-ZINC03157403

 MMsINC code: MMs03002731
Type: Neutral
Formula: C12H8N2O5
SMILES:   O(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChI:   InChI=1/C12H8N2O5/c15-13(16)9-6-10(14(17)18)8-12(7-9)19-11-4-2-1-3-5-11/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.205 g/mol  logS: -4.74805  SlogP: 3.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128224  Sterimol/B1: 3.07746  Sterimol/B2: 4.77429  Sterimol/B3: 5.33356
  Sterimol/B4: 5.35646  Sterimol/L: 12.6673 
 
 Surface and Volume Properties
  Accessible surface: 443.82  Positive charged surface: 163.154  Negative charged surface: 280.666  Volume: 215.875
  Hydrophobic surface: 282.006  Hydrophilic surface: 161.814
 
 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.