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ASINEX-ZINC00521667

 MMsINC code: MMs00137879
Type: Tautomer
Formula: C19H20N4
SMILES:   [nH]1cc(c2c1cccc2)CNc1nc2c(n1C(C)C)cccc2
InChI:   InChI=1/C19H20N4/c1-13(2)23-18-10-6-5-9-17(18)22-19(23)21-12-14-11-20-16-8-4-3-7-15(14)16/h3-11,13,20H,12H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.397 g/mol  logS: -4.80901  SlogP: 5.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132544  Sterimol/B1: 2.53687  Sterimol/B2: 4.04724  Sterimol/B3: 5.00018
  Sterimol/B4: 7.15432  Sterimol/L: 16.2324 
 
 Surface and Volume Properties
  Accessible surface: 567.958  Positive charged surface: 338.664  Negative charged surface: 225.801  Volume: 311.125
  Hydrophobic surface: 449.594  Hydrophilic surface: 118.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00137878
ASINEX-ZINC00521667