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ASINEX-ZINC01672872

 MMsINC code: MMs00255671
Type: Neutral
Formula: C8H4N4O6
SMILES:   O=C1NC(=O)Nc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
InChI:   InChI=1/C8H4N4O6/c13-7-4-1-3(11(15)16)2-5(12(17)18)6(4)9-8(14)10-7/h1-2H,(H2,9,10,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.142 g/mol  logS: -3.51836  SlogP: 0.7783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00677638  Sterimol/B1: 2.43709  Sterimol/B2: 2.44425  Sterimol/B3: 3.39171
  Sterimol/B4: 6.75684  Sterimol/L: 11.952 
 
 Surface and Volume Properties
  Accessible surface: 378.529  Positive charged surface: 128.529  Negative charged surface: 250  Volume: 177.5
  Hydrophobic surface: 80.3156  Hydrophilic surface: 298.2134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.