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ASINEX-ZINC00304258

 MMsINC code: MMs00114650
Type: Tautomer
Formula: C12H12N6
SMILES:   n1c2c(n(CC)c1\C=N/n1cnnc1)cccc2
InChI:   InChI=1/C12H12N6/c1-2-18-11-6-4-3-5-10(11)16-12(18)7-15-17-8-13-14-9-17/h3-9H,2H2,1H3/b15-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.27 g/mol  logS: -2.35727  SlogP: 1.7963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995087  Sterimol/B1: 2.38992  Sterimol/B2: 2.56545  Sterimol/B3: 3.78881
  Sterimol/B4: 8.37156  Sterimol/L: 11.4758 
 
 Surface and Volume Properties
  Accessible surface: 439.458  Positive charged surface: 279.569  Negative charged surface: 159.889  Volume: 228.125
  Hydrophobic surface: 326.851  Hydrophilic surface: 112.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00114649
ASINEX-ZINC00304258