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ASINEX-ZINC00276515

 MMsINC code: MMs00106151
Type: Tautomer
Formula: C12H15N5
SMILES:   n1c(c2cc(ccc2nc1NC(N)=N)CC)C
InChI:   InChI=1/C12H15N5/c1-3-8-4-5-10-9(6-8)7(2)15-12(16-10)17-11(13)14/h4-6H,3H2,1-2H3,(H4,13,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.88477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.287 g/mol  logS: -4.38875  SlogP: 1.80596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350335  Sterimol/B1: 2.03484  Sterimol/B2: 3.42633  Sterimol/B3: 3.70016
  Sterimol/B4: 5.9158  Sterimol/L: 14.6854 
 
 Surface and Volume Properties
  Accessible surface: 455.385  Positive charged surface: 305.027  Negative charged surface: 144.938  Volume: 225.625
  Hydrophobic surface: 260.238  Hydrophilic surface: 195.147
 
 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:


MMs00106150
ASINEX-ZINC00276515