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ASINEX-ZINC00193397

 MMsINC code: MMs00089303
Type: Neutral
Formula: C18H16N4
SMILES:   n1n(nc2c1c1c(cc2)cccc1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H16N4/c1-21(2)14-8-10-15(11-9-14)22-19-17-12-7-13-5-3-4-6-16(13)18(17)20-22/h3-12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.354 g/mol  logS: -4.67982  SlogP: 3.6397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004049  Sterimol/B1: 2.37492  Sterimol/B2: 2.51347  Sterimol/B3: 4.10302
  Sterimol/B4: 5.65795  Sterimol/L: 17.4807 
 
 Surface and Volume Properties
  Accessible surface: 539.126  Positive charged surface: 331.098  Negative charged surface: 197.407  Volume: 287.625
  Hydrophobic surface: 499.24  Hydrophilic surface: 39.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.