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PUBCHEM-ZINC05606124

 MMsINC code: MMs03322878
Type: Neutral
Formula: C12H13N7O2
SMILES:   OC(=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)/b16-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.283 g/mol  logS: -2.26607  SlogP: 0.3674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000633705  Sterimol/B1: 2.16389  Sterimol/B2: 2.18207  Sterimol/B3: 3.12471
  Sterimol/B4: 5.42022  Sterimol/L: 16.882 
 
 Surface and Volume Properties
  Accessible surface: 505.372  Positive charged surface: 334.853  Negative charged surface: 170.519  Volume: 251.5
  Hydrophobic surface: 144.967  Hydrophilic surface: 360.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs03322879
PUBCHEM-ZINC05606124