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ASINEX-ZINC03876507

 MMsINC code: MMs00290980
Type: Tautomer
Formula: C16H16N4
SMILES:   n1c2c(n(C)c1N=Nc1ccc(cc1C)C)cccc2
InChI:   InChI=1/C16H16N4/c1-11-8-9-13(12(2)10-11)18-19-16-17-14-6-4-5-7-15(14)20(16)3/h4-10H,1-3H3/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.332 g/mol  logS: -4.82752  SlogP: 4.96474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00760855  Sterimol/B1: 2.51032  Sterimol/B2: 2.5122  Sterimol/B3: 3.85457
  Sterimol/B4: 5.46488  Sterimol/L: 16.7824 
 
 Surface and Volume Properties
  Accessible surface: 531.813  Positive charged surface: 327.057  Negative charged surface: 204.756  Volume: 270.625
  Hydrophobic surface: 497.122  Hydrophilic surface: 34.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00290979
ASINEX-ZINC03876507