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ASINEX-ZINC05002835

 MMsINC code: MMs00432300
Type: Neutral
Formula: C23H18N4O
SMILES:   Oc1ccccc1\C=N\Nc1nc(nc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H18N4O/c28-21-14-8-7-13-19(21)16-24-27-22-15-20(17-9-3-1-4-10-17)25-23(26-22)18-11-5-2-6-12-18/h1-16,28H,(H,25,26,27)/b24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.424 g/mol  logS: -6.93992  SlogP: 4.9622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000854805  Sterimol/B1: 2.13873  Sterimol/B2: 2.14535  Sterimol/B3: 3.428
  Sterimol/B4: 10.0618  Sterimol/L: 18.6609 
 
 Surface and Volume Properties
  Accessible surface: 650.484  Positive charged surface: 349.152  Negative charged surface: 290.261  Volume: 360.375
  Hydrophobic surface: 552.41  Hydrophilic surface: 98.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.