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AURORAFEINCHEMIE-ZINC01857866

 MMsINC code: MMs00449161
Type: Neutral
Formula: C6H6N4O4
SMILES:   o1[n+]([O-])c2c(n1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C6H6N4O4/c1-8-4-3(10(13)14-7-4)5(11)9(2)6(8)12/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.138 g/mol  logS: -1.16256  SlogP: -1.0502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406658  Sterimol/B1: 2.2878  Sterimol/B2: 2.37398  Sterimol/B3: 2.51314
  Sterimol/B4: 7.81944  Sterimol/L: 9.36855 
 
 Surface and Volume Properties
  Accessible surface: 339.109  Positive charged surface: 191.306  Negative charged surface: 147.803  Volume: 148.875
  Hydrophobic surface: 181.175  Hydrophilic surface: 157.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.