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VITASM-ZINC04681247

 MMsINC code: MMs03956316
Type: Neutral
Formula: C8H8N2O4
SMILES:   O(\C(=N\O)\c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C8H8N2O4/c1-14-8(9-11)6-2-4-7(5-3-6)10(12)13/h2-5,11H,1H3/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -2.37206  SlogP: 1.377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00820279  Sterimol/B1: 2.34371  Sterimol/B2: 2.40414  Sterimol/B3: 2.71862
  Sterimol/B4: 4.60592  Sterimol/L: 12.2851 
 
 Surface and Volume Properties
  Accessible surface: 378.138  Positive charged surface: 212.822  Negative charged surface: 165.317  Volume: 166
  Hydrophobic surface: 224.882  Hydrophilic surface: 153.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.