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COMGENEX-ZINC06771455

 MMsINC code: MMs01204413
Type: Tautomer
Formula: C16H20N2O3
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(O)=O)c2C)cc1
InChI:   InChI=1/C16H20N2O3/c1-10(2)9-14-15(16(19)20)11(3)18(17-14)12-5-7-13(21-4)8-6-12/h5-8,10H,9H2,1-4H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -3.41756  SlogP: 3.08599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05242  Sterimol/B1: 2.14466  Sterimol/B2: 2.95013  Sterimol/B3: 4.01294
  Sterimol/B4: 7.3132  Sterimol/L: 15.9748 
 
 Surface and Volume Properties
  Accessible surface: 537.507  Positive charged surface: 359.816  Negative charged surface: 177.691  Volume: 284.5
  Hydrophobic surface: 404.987  Hydrophilic surface: 132.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01204412
COMGENEX-ZINC06771455