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ASINEX-ZINC01330741

 MMsINC code: MMs00237403
Type: Neutral
Formula: C20H16N4O3
SMILES:   O(C)c1ccc(-n2ncc3c2N=CN(CC(=O)c2ccccc2)C3=O)cc1
InChI:   InChI=1/C20H16N4O3/c1-27-16-9-7-15(8-10-16)24-19-17(11-22-24)20(26)23(13-21-19)12-18(25)14-5-3-2-4-6-14/h2-11,13H,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.199 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: 0.0462423  Sterimol/B1: 2.17215  Sterimol/B2: 3.25102  Sterimol/B3: 4.05966
  Sterimol/B4: 8.15933  Sterimol/L: 19.9596 
 
 Surface and Volume Properties
  Accessible surface: 625.594  Positive charged surface: 379.632  Negative charged surface: 245.962  Volume: 333.125
  Hydrophobic surface: 512.018  Hydrophilic surface: 113.576
 
 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.