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CHEMBLOCK-ZINC00334427

 MMsINC code: MMs00504176
Type: Neutral
Formula: C17H15N3O2
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C17H15N3O2/c1-22-14-9-7-13(8-10-14)17(21)18-16-11-15(19-20-16)12-5-3-2-4-6-12/h2-11H,1H3,(H2,18,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.54773  SlogP: 3.3376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00185386  Sterimol/B1: 2.37389  Sterimol/B2: 2.37523  Sterimol/B3: 4.44888
  Sterimol/B4: 4.55862  Sterimol/L: 19.2057 
 
 Surface and Volume Properties
  Accessible surface: 551.259  Positive charged surface: 326.262  Negative charged surface: 224.997  Volume: 284.125
  Hydrophobic surface: 440.659  Hydrophilic surface: 110.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.