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ASINEX-ZINC04713138

 MMsINC code: MMs00362586
Type: Neutral
Formula: C20H18N6O
SMILES:   Oc1ccc2c(cccc2)c1\C=N\Nc1ncnc(-n2nc(cc2C)C)c1
InChI:   InChI=1/C20H18N6O/c1-13-9-14(2)26(25-13)20-10-19(21-12-22-20)24-23-11-17-16-6-4-3-5-15(16)7-8-18(17)27/h3-12,27H,1-2H3,(H,21,22,24)/b23-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.405 g/mol  logS: -4.82891  SlogP: 3.58394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00728618  Sterimol/B1: 2.33539  Sterimol/B2: 2.51288  Sterimol/B3: 3.69187
  Sterimol/B4: 7.76923  Sterimol/L: 19.2782 
 
 Surface and Volume Properties
  Accessible surface: 644.758  Positive charged surface: 406.725  Negative charged surface: 226.83  Volume: 343.125
  Hydrophobic surface: 493.773  Hydrophilic surface: 150.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.