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NCID-ZINC01086359

 MMsINC code: MMs02218345
Type: Neutral
Formula: C6H6N2O2
SMILES:   O=C1NC(=O)N(C=C1)C=C
InChI:   InChI=1/C6H6N2O2/c1-2-8-4-3-5(9)7-6(8)10/h2-4H,1H2,(H,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.126 g/mol  logS: -0.57004  SlogP: 0.1954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000587975  Sterimol/B1: 2.097  Sterimol/B2: 2.17627  Sterimol/B3: 3.54257
  Sterimol/B4: 4.49979  Sterimol/L: 10.3822 
 
 Surface and Volume Properties
  Accessible surface: 295.474  Positive charged surface: 137.583  Negative charged surface: 157.891  Volume: 122
  Hydrophobic surface: 130.803  Hydrophilic surface: 164.671
 
 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.