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ASINEX-ZINC00803715

 MMsINC code: MMs00171513
Type: Neutral
Formula: C22H15N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c(ncc1)cccc2)-c1ccccc1
InChI:   InChI=1/C22H15N5O/c23-12-16-18(15-10-11-25-17-9-5-4-8-14(15)17)19-20(13-6-2-1-3-7-13)26-27-22(19)28-21(16)24/h1-11,18H,24H2,(H,26,27)/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.396 g/mol  logS: -6.01847  SlogP: 3.84308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276658  Sterimol/B1: 3.60466  Sterimol/B2: 3.76683  Sterimol/B3: 5.67771
  Sterimol/B4: 7.01149  Sterimol/L: 13.4041 
 
 Surface and Volume Properties
  Accessible surface: 550.285  Positive charged surface: 320.615  Negative charged surface: 228.856  Volume: 338.75
  Hydrophobic surface: 343.785  Hydrophilic surface: 206.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.