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CHEMBRIDGE-ZINC04977334

 MMsINC code: MMs00816497
Type: Neutral
Formula: C23H18N4O
SMILES:   Oc1ccccc1\C=N/Nc1nc(cc(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H18N4O/c28-22-14-8-7-13-19(22)16-24-27-23-25-20(17-9-3-1-4-10-17)15-21(26-23)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)=125.66 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: 0.0198982  Sterimol/B1: 2.77061  Sterimol/B2: 2.98859  Sterimol/B3: 3.51465
  Sterimol/B4: 12.1466  Sterimol/L: 16.709 
 
 Surface and Volume Properties
  Accessible surface: 655.709  Positive charged surface: 358.468  Negative charged surface: 286.609  Volume: 359.5
  Hydrophobic surface: 536.454  Hydrophilic surface: 119.255
 
 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.