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CHEMBRIDGE-ZINC01055030

MMsINC code: MMs00654362

Type: Neutral
Formula: C13H16N2O3
SMILES:   O1CCOC12CCN(CC2)C(=O)c1cccnc1
InChI:   InChI=1/C13H16N2O3/c16-12(11-2-1-5-14-10-11)15-6-3-13(4-7-15)17-8-9-18-13/h1-2,5,10H,3-4,6-9H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.20934  SlogP: 1.0607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939557  Sterimol/B1: 2.37759  Sterimol/B2: 2.57968  Sterimol/B3: 3.75408
  Sterimol/B4: 5.69138  Sterimol/L: 13.9787 
 
 Surface and Volume Properties
  Accessible surface: 450.792  Positive charged surface: 351.433  Negative charged surface: 99.3584  Volume: 235.5
  Hydrophobic surface: 387.055  Hydrophilic surface: 63.737
 
 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.