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PUBCHEM-ZINC05162692

MMsINC code: MMs03218197

Type: Neutral
Formula: C11H14N2O2
SMILES:   OC(=O)C(N)CC1Nc2c(C1)cccc2
InChI:   InChI=1/C11H14N2O2/c12-9(11(14)15)6-8-5-7-3-1-2-4-10(7)13-8/h1-4,8-9,13H,5-6,12H2,(H,14,15)/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.2158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -1.25418  SlogP: 0.82517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125485  Sterimol/B1: 2.8331  Sterimol/B2: 3.49726  Sterimol/B3: 3.50338
  Sterimol/B4: 4.74917  Sterimol/L: 13.107 
 
 Surface and Volume Properties
  Accessible surface: 416.91  Positive charged surface: 266.3  Negative charged surface: 150.61  Volume: 199.75
  Hydrophobic surface: 248.832  Hydrophilic surface: 168.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.