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ASINEX-ZINC00048025

 MMsINC code: MMs00064366
Type: Tautomer
Formula: C10H14N6
SMILES:   [nH]1c2ncnc(N)c2nc1N1CCCCC1
InChI:   InChI=1/C10H14N6/c11-8-7-9(13-6-12-8)15-10(14-7)16-4-2-1-3-5-16/h6H,1-5H2,(H3,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.264 g/mol  logS: -2.78738  SlogP: 0.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441059  Sterimol/B1: 2.47263  Sterimol/B2: 3.03639  Sterimol/B3: 3.05146
  Sterimol/B4: 5.38426  Sterimol/L: 13.3406 
 
 Surface and Volume Properties
  Accessible surface: 424.71  Positive charged surface: 351.235  Negative charged surface: 73.4746  Volume: 205.5
  Hydrophobic surface: 228.5  Hydrophilic surface: 196.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs00064365
ASINEX-ZINC00048025