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MAYBRIDGE-ZINC00079207

MMsINC code: MMs02128634

Type: Neutral
Formula: C16H16N2O2
SMILES:   o1nc(-c2ccccc2)c(C(=O)NC(C#C)(C)C)c1C
InChI:   InChI=1/C16H16N2O2/c1-5-16(3,4)17-15(19)13-11(2)20-18-14(13)12-9-7-6-8-10-12/h1,6-10H,2-4H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -4.459  SlogP: 2.79163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125062  Sterimol/B1: 2.53603  Sterimol/B2: 3.56947  Sterimol/B3: 4.13031
  Sterimol/B4: 8.2014  Sterimol/L: 12.7143 
 
 Surface and Volume Properties
  Accessible surface: 500.976  Positive charged surface: 244.082  Negative charged surface: 256.894  Volume: 270
  Hydrophobic surface: 412.166  Hydrophilic surface: 88.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.