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PUBCHEM-ZINC05606124

 MMsINC code: MMs03322879
Type: Ionized
Formula: C12H12N7O2-
SMILES:   O=C([O-])c1ccc(N\N=C\c2c(nc(nc2N)N)N)cc1
InChI:   InChI=1/C12H13N7O2/c13-9-8(10(14)18-12(15)17-9)5-16-19-7-3-1-6(2-4-7)11(20)21/h1-5,19H,(H,20,21)(H6,13,14,15,17,18)/p-1/b16-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.275 g/mol  logS: -2.52652  SlogP: -0.9673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125699  Sterimol/B1: 2.41857  Sterimol/B2: 2.79216  Sterimol/B3: 3.44789
  Sterimol/B4: 5.07945  Sterimol/L: 17.4599 
 
 Surface and Volume Properties
  Accessible surface: 509.626  Positive charged surface: 315.092  Negative charged surface: 194.533  Volume: 253
  Hydrophobic surface: 150.021  Hydrophilic surface: 359.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03322878
PUBCHEM-ZINC05606124