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ASINEX-ZINC00050930

 MMsINC code: MMs00065074
Type: Neutral
Formula: C13H16N2O3
SMILES:   O(CC(C)C)c1ccc(cc1)C1NC(=O)NC1=O
InChI:   InChI=1/C13H16N2O3/c1-8(2)7-18-10-5-3-9(4-6-10)11-12(16)15-13(17)14-11/h3-6,8,11H,7H2,1-2H3,(H2,14,15,16,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -2.68951  SlogP: 1.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605233  Sterimol/B1: 2.82057  Sterimol/B2: 3.53796  Sterimol/B3: 4.09941
  Sterimol/B4: 5.08289  Sterimol/L: 14.5436 
 
 Surface and Volume Properties
  Accessible surface: 479.092  Positive charged surface: 302.233  Negative charged surface: 176.858  Volume: 236
  Hydrophobic surface: 278.208  Hydrophilic surface: 200.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.