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NCID-ZINC01569929

 MMsINC code: MMs02230425
Type: Neutral
Formula: C10H7N3O4
SMILES:   O(c1ccc[n+]([O-])c1)c1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H7N3O4/c14-12-5-1-2-9(7-12)17-10-4-3-8(6-11-10)13(15)16/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.183 g/mol  logS: -2.08609  SlogP: 1.4155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916228  Sterimol/B1: 2.51723  Sterimol/B2: 3.07952  Sterimol/B3: 4.86279
  Sterimol/B4: 5.04704  Sterimol/L: 13.5197 
 
 Surface and Volume Properties
  Accessible surface: 417.987  Positive charged surface: 182.91  Negative charged surface: 235.077  Volume: 192.75
  Hydrophobic surface: 282.87  Hydrophilic surface: 135.117
 
 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.