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CHEMBLOCK-ZINC00056330

 MMsINC code: MMs00490944
Type: Neutral
Formula: C13H14N2O2
SMILES:   O(C(Cn1ccnc1)c1ccccc1)C(=O)C
InChI:   InChI=1/C13H14N2O2/c1-11(16)17-13(9-15-8-7-14-10-15)12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -2.06654  SlogP: 2.5494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155073  Sterimol/B1: 2.09893  Sterimol/B2: 3.18614  Sterimol/B3: 3.99531
  Sterimol/B4: 7.66344  Sterimol/L: 13.4866 
 
 Surface and Volume Properties
  Accessible surface: 458.806  Positive charged surface: 299.395  Negative charged surface: 159.411  Volume: 229.375
  Hydrophobic surface: 397.468  Hydrophilic surface: 61.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.