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NANOSIN-ZINC01677207

 MMsINC code: MMs02199069
Type: Neutral
Formula: C12H8N2O5
SMILES:   O(c1cc([N+](=O)[O-])ccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H8N2O5/c15-13(16)9-4-6-11(7-5-9)19-12-3-1-2-10(8-12)14(17)18/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1562 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: 0.106546  Sterimol/B1: 3.34467  Sterimol/B2: 3.61849  Sterimol/B3: 3.63478
  Sterimol/B4: 5.94953  Sterimol/L: 13.2884 
 
 Surface and Volume Properties
  Accessible surface: 445.207  Positive charged surface: 166.467  Negative charged surface: 278.741  Volume: 214.875
  Hydrophobic surface: 280.471  Hydrophilic surface: 164.736
 
 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.