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CHEMDIV-ZINC06397462

 MMsINC code: MMs00998561
Type: Neutral
Formula: C22H17N3O3
SMILES:   O(c1ccc(Nc2nnc(c3c2cccc3)C(OC)=O)cc1)c1ccccc1
InChI:   InChI=1/C22H17N3O3/c1-27-22(26)20-18-9-5-6-10-19(18)21(25-24-20)23-15-11-13-17(14-12-15)28-16-7-3-2-4-8-16/h2-14H,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -6.24638  SlogP: 4.9523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298236  Sterimol/B1: 2.39212  Sterimol/B2: 3.13147  Sterimol/B3: 3.48141
  Sterimol/B4: 9.91964  Sterimol/L: 17.7877 
 
 Surface and Volume Properties
  Accessible surface: 640.399  Positive charged surface: 369.788  Negative charged surface: 260.033  Volume: 347.75
  Hydrophobic surface: 553.594  Hydrophilic surface: 86.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.