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ASINEX-ZINC00055122

 MMsINC code: MMs00066253
Type: Tautomer
Formula: C11H13N5
SMILES:   n1c(c2c(nc1NC(N)=N)cc(cc2)C)C
InChI:   InChI=1/C11H13N5/c1-6-3-4-8-7(2)14-11(16-10(12)13)15-9(8)5-6/h3-5H,1-2H3,(H4,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.64752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -3.87353  SlogP: 1.55201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144535  Sterimol/B1: 2.42193  Sterimol/B2: 2.50851  Sterimol/B3: 2.74247
  Sterimol/B4: 5.96846  Sterimol/L: 13.6043 
 
 Surface and Volume Properties
  Accessible surface: 431.612  Positive charged surface: 281.274  Negative charged surface: 144.925  Volume: 208.875
  Hydrophobic surface: 257.88  Hydrophilic surface: 173.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00066252
ASINEX-ZINC00055122