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ASINEX-ZINC01330620

 MMsINC code: MMs00237349
Type: Neutral
Formula: C20H16N4O3
SMILES:   O(C)c1ccc(cc1)C(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1
InChI:   InChI=1/C20H16N4O3/c1-27-16-9-7-14(8-10-16)18(25)12-23-13-21-19-17(20(23)26)11-22-24(19)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.373 g/mol  logS: -4.59654  SlogP: 2.8794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359481  Sterimol/B1: 2.35191  Sterimol/B2: 4.42262  Sterimol/B3: 4.68247
  Sterimol/B4: 5.48067  Sterimol/L: 20.7997 
 
 Surface and Volume Properties
  Accessible surface: 620.483  Positive charged surface: 376.416  Negative charged surface: 244.068  Volume: 334.375
  Hydrophobic surface: 506.047  Hydrophilic surface: 114.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.