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ASINEX-ZINC00040983

 MMsINC code: MMs00062695
Type: Neutral
Formula: C13H14N2O3
SMILES:   OC=1c2c(N(CC)C(=O)C=1C(=O)NC)cccc2
InChI:   InChI=1/C13H14N2O3/c1-3-15-9-7-5-4-6-8(9)11(16)10(13(15)18)12(17)14-2/h4-7,16H,3H2,1-2H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.29265  SlogP: 1.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579075  Sterimol/B1: 2.33185  Sterimol/B2: 2.54555  Sterimol/B3: 3.42706
  Sterimol/B4: 8.01012  Sterimol/L: 13.0026 
 
 Surface and Volume Properties
  Accessible surface: 449.157  Positive charged surface: 297.499  Negative charged surface: 151.659  Volume: 230.375
  Hydrophobic surface: 318.312  Hydrophilic surface: 130.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.