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ASINEX-ZINC04575121

 MMsINC code: MMs00353131
Type: Tautomer
Formula: C11H13N5
SMILES:   n1c(c2c(nc1NC(N)=N)cccc2)CC
InChI:   InChI=1/C11H13N5/c1-2-8-7-5-3-4-6-9(7)15-11(14-8)16-10(12)13/h3-6H,2H2,1H3,(H4,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.57018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -3.60138  SlogP: 1.49754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425171  Sterimol/B1: 2.09643  Sterimol/B2: 2.14322  Sterimol/B3: 3.43763
  Sterimol/B4: 8.08509  Sterimol/L: 11.7723 
 
 Surface and Volume Properties
  Accessible surface: 426.927  Positive charged surface: 277.673  Negative charged surface: 144.983  Volume: 207.75
  Hydrophobic surface: 233.917  Hydrophilic surface: 193.01
 
 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:


MMs00353130
ASINEX-ZINC04575121