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NCID-ZINC01573353

 MMsINC code: MMs02232821
Type: Neutral
Formula: C11H7N3O5
SMILES:   O(c1ccccc1[N+](=O)[O-])c1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H7N3O5/c15-13(16)8-5-6-11(12-7-8)19-10-4-2-1-3-9(10)14(17)18/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.193 g/mol  logS: -3.80117  SlogP: 2.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148841  Sterimol/B1: 3.18264  Sterimol/B2: 3.30947  Sterimol/B3: 4.18601
  Sterimol/B4: 5.40484  Sterimol/L: 13.5294 
 
 Surface and Volume Properties
  Accessible surface: 433.109  Positive charged surface: 187.236  Negative charged surface: 245.874  Volume: 209.375
  Hydrophobic surface: 277.862  Hydrophilic surface: 155.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.