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PUBCHEM-ZINC06605463

 MMsINC code: MMs03817967
Type: Neutral
Formula: C15H16N2O4
SMILES:   O=C1c2ccc(nc2N(C=C1C(OCC(=O)C)=O)CC)C
InChI:   InChI=1/C15H16N2O4/c1-4-17-7-12(15(20)21-8-10(3)18)13(19)11-6-5-9(2)16-14(11)17/h5-7H,4,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -2.4888  SlogP: 1.42872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232799  Sterimol/B1: 2.09614  Sterimol/B2: 2.30167  Sterimol/B3: 3.46414
  Sterimol/B4: 7.95885  Sterimol/L: 16.1389 
 
 Surface and Volume Properties
  Accessible surface: 530.001  Positive charged surface: 345.978  Negative charged surface: 184.023  Volume: 270
  Hydrophobic surface: 385.048  Hydrophilic surface: 144.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.