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CHEMBLOCK-ZINC04143821

 MMsINC code: MMs00543709
Type: Neutral
Formula: C8H6N4O4
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2NC(=O)C
InChI:   InChI=1/C8H6N4O4/c1-4(13)9-5-2-3-6(12(14)15)8-7(5)10-16-11-8/h2-3H,1H3,(H,9,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.16 g/mol  logS: -2.83921  SlogP: 1.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193781  Sterimol/B1: 2.2824  Sterimol/B2: 2.51989  Sterimol/B3: 3.78473
  Sterimol/B4: 4.8302  Sterimol/L: 12.6338 
 
 Surface and Volume Properties
  Accessible surface: 378.339  Positive charged surface: 178.22  Negative charged surface: 200.119  Volume: 172
  Hydrophobic surface: 156.849  Hydrophilic surface: 221.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.