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ASINEX-ZINC00094366

 MMsINC code: MMs00073825
Type: Ionized
Formula: C8H4N4O2-2
SMILES:   O=C([O-])c1ccc(cc1)-c1nnn[n-]1
InChI:   InChI=1/C8H6N4O2/c13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H2,9,10,11,12,13,14)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.146 g/mol  logS: -2.27536  SlogP: -1.1407  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.57817e-09  Sterimol/B1: 2.09738  Sterimol/B2: 2.09745  Sterimol/B3: 2.44364
  Sterimol/B4: 4.84545  Sterimol/L: 12.2979 
 
 Surface and Volume Properties
  Accessible surface: 343.661  Positive charged surface: 98.8743  Negative charged surface: 244.786  Volume: 159.75
  Hydrophobic surface: 135.448  Hydrophilic surface: 208.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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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Parent related molecule:


MMs00073824
ASINEX-ZINC00094366