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PUBCHEM-ZINC02532527

 MMsINC code: MMs02895962
Type: Neutral
Formula: C14H16N2O3
SMILES:   O(C)c1ccc(-n2ncc(C(OCC)=O)c2C)cc1
InChI:   InChI=1/C14H16N2O3/c1-4-19-14(17)13-9-15-16(10(13)2)11-5-7-12(18-3)8-6-11/h5-9H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.6115  SlogP: 2.36602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021997  Sterimol/B1: 2.79093  Sterimol/B2: 2.87846  Sterimol/B3: 3.02809
  Sterimol/B4: 4.75845  Sterimol/L: 18.2729 
 
 Surface and Volume Properties
  Accessible surface: 511.274  Positive charged surface: 355.999  Negative charged surface: 155.275  Volume: 255.75
  Hydrophobic surface: 425.475  Hydrophilic surface: 85.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.