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ASINEX-ZINC04891264

 MMsINC code: MMs00395848
Type: Neutral
Formula: C19H17N3O3
SMILES:   O(C)c1cc(ccc1)C(=O)NN1C(=Nc2c(cccc2)C1=O)C1CC1
InChI:   InChI=1/C19H17N3O3/c1-25-14-6-4-5-13(11-14)18(23)21-22-17(12-9-10-12)20-16-8-3-2-7-15(16)19(22)24/h2-8,11-12H,9-10H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -4.49709  SlogP: 2.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592887  Sterimol/B1: 2.35433  Sterimol/B2: 4.09291  Sterimol/B3: 5.06536
  Sterimol/B4: 6.81712  Sterimol/L: 17.7141 
 
 Surface and Volume Properties
  Accessible surface: 594.965  Positive charged surface: 361.86  Negative charged surface: 233.105  Volume: 317.5
  Hydrophobic surface: 469.356  Hydrophilic surface: 125.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.