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ASINEX-ZINC00444989

 MMsINC code: MMs00135070
Type: Tautomer
Formula: C15H14N4
SMILES:   n1c2c(n(C)c1NC(=N)c1ccccc1)cccc2
InChI:   InChI=1/C15H14N4/c1-19-13-10-6-5-9-12(13)17-15(19)18-14(16)11-7-3-2-4-8-11/h2-10H,1H3,(H2,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.305 g/mol  logS: -4.47108  SlogP: 3.36997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00401679  Sterimol/B1: 1.9726  Sterimol/B2: 2.1564  Sterimol/B3: 2.51314
  Sterimol/B4: 6.95523  Sterimol/L: 16.0152 
 
 Surface and Volume Properties
  Accessible surface: 481.266  Positive charged surface: 286.499  Negative charged surface: 194.768  Volume: 249.125
  Hydrophobic surface: 412.29  Hydrophilic surface: 68.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00135069
ASINEX-ZINC00444989