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NCID-ZINC01562202

 MMsINC code: MMs02224212
Type: Neutral
Formula: C8H6N2O5
SMILES:   O=C(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C8H6N2O5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.145 g/mol  logS: -3.27761  SlogP: 1.7056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140714  Sterimol/B1: 2.37496  Sterimol/B2: 2.37515  Sterimol/B3: 4.55016
  Sterimol/B4: 5.59117  Sterimol/L: 11.4508 
 
 Surface and Volume Properties
  Accessible surface: 370.779  Positive charged surface: 122.868  Negative charged surface: 247.911  Volume: 164.625
  Hydrophobic surface: 164.898  Hydrophilic surface: 205.881
 
 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.