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PUBCHEM-ZINC06069001

 MMsINC code: MMs03521919
Type: Neutral
Formula: C7H7N3O5
SMILES:   ON(O)c1cc(N=O)cc([N+](=O)[O-])c1C
InChI:   InChI=1/C7H7N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3,12-13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.149 g/mol  logS: -2.12018  SlogP: 1.88592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722019  Sterimol/B1: 2.21574  Sterimol/B2: 2.5488  Sterimol/B3: 3.12015
  Sterimol/B4: 7.41511  Sterimol/L: 10.4484 
 
 Surface and Volume Properties
  Accessible surface: 372.254  Positive charged surface: 149.2  Negative charged surface: 223.054  Volume: 166
  Hydrophobic surface: 194.776  Hydrophilic surface: 177.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.