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MAYBRIDGE-ZINC00129597

 MMsINC code: MMs02136945
Type: Neutral
Formula: C17H14N2O2
SMILES:   O(C)c1ccc(cc1)\C=C/1\N=C(NC\1=O)c1ccccc1
InChI:   InChI=1/C17H14N2O2/c1-21-14-9-7-12(8-10-14)11-15-17(20)19-16(18-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19,20)/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -4.55158  SlogP: 2.6127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155123  Sterimol/B1: 2.54123  Sterimol/B2: 3.27395  Sterimol/B3: 3.29784
  Sterimol/B4: 4.20481  Sterimol/L: 18.5508 
 
 Surface and Volume Properties
  Accessible surface: 522.19  Positive charged surface: 320.585  Negative charged surface: 201.605  Volume: 268.125
  Hydrophobic surface: 437.782  Hydrophilic surface: 84.408
 
 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.