logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


MAYBRIDGE-ZINC00153160

 MMsINC code: MMs02142301
Type: Neutral
Formula: C15H17N3O3
SMILES:   OC(=O)CC(CC(=O)Nc1n(ncc1)C)c1ccccc1
InChI:   InChI=1/C15H17N3O3/c1-18-13(7-8-16-18)17-14(19)9-12(10-15(20)21)11-5-3-2-4-6-11/h2-8,12H,9-10H2,1H3,(H,17,19)(H,20,21)/t12-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=63.5056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -1.69189  SlogP: 2.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741113  Sterimol/B1: 2.10735  Sterimol/B2: 2.97426  Sterimol/B3: 4.06577
  Sterimol/B4: 7.47328  Sterimol/L: 15.1552 
 
 Surface and Volume Properties
  Accessible surface: 530.695  Positive charged surface: 355.995  Negative charged surface: 174.7  Volume: 274.125
  Hydrophobic surface: 398.214  Hydrophilic surface: 132.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02142302
MAYBRIDGE-ZINC00153160