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ASINEX-ZINC03876439

 MMsINC code: MMs00290964
Type: Tautomer
Formula: C18H20N4
SMILES:   n1c2c(n(C)c1N=Nc1c(C)c(cc(C)c1C)C)cccc2
InChI:   InChI=1/C18H20N4/c1-11-10-12(2)14(4)17(13(11)3)20-21-18-19-15-8-6-7-9-16(15)22(18)5/h6-10H,1-5H3/b21-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -5.46191  SlogP: 5.58158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526233  Sterimol/B1: 2.03999  Sterimol/B2: 2.592  Sterimol/B3: 4.54129
  Sterimol/B4: 7.36116  Sterimol/L: 16.0466 
 
 Surface and Volume Properties
  Accessible surface: 559.158  Positive charged surface: 348.462  Negative charged surface: 210.696  Volume: 300.375
  Hydrophobic surface: 529.348  Hydrophilic surface: 29.81
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00290963
ASINEX-ZINC03876439