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ASINEX-ZINC00055120

 MMsINC code: MMs00066249
Type: Tautomer
Formula: C10H11N5
SMILES:   n1c(c2c(nc1NC(N)=N)cccc2)C
InChI:   InChI=1/C10H11N5/c1-6-7-4-2-3-5-8(7)14-10(13-6)15-9(11)12/h2-5H,1H3,(H4,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.72123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.233 g/mol  logS: -3.39961  SlogP: 1.24359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132419  Sterimol/B1: 2.14944  Sterimol/B2: 2.30545  Sterimol/B3: 2.50218
  Sterimol/B4: 7.61032  Sterimol/L: 12.4375 
 
 Surface and Volume Properties
  Accessible surface: 403.042  Positive charged surface: 252.552  Negative charged surface: 144.713  Volume: 190.875
  Hydrophobic surface: 229.617  Hydrophilic surface: 173.425
 
 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:


MMs00066248
ASINEX-ZINC00055120