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CHEMBRIDGE-ZINC04428134

 MMsINC code: MMs00769461
Type: Neutral
Formula: C13H12N2O3
SMILES:   O(CC)C(=O)NC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C13H12N2O3/c1-2-18-13(17)15-12(16)11-8-7-9-5-3-4-6-10(9)14-11/h3-8H,2H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.25 g/mol  logS: -3.06381  SlogP: 2.1211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00635591  Sterimol/B1: 2.37502  Sterimol/B2: 2.37512  Sterimol/B3: 3.44764
  Sterimol/B4: 5.86588  Sterimol/L: 16.2953 
 
 Surface and Volume Properties
  Accessible surface: 474.587  Positive charged surface: 286.207  Negative charged surface: 182.698  Volume: 229
  Hydrophobic surface: 333.206  Hydrophilic surface: 141.381
 
 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.