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


ENAMINE-ZINC03415995

 MMsINC code: MMs01428829
Type: Neutral
Formula: C16H15N3O2
SMILES:   OC(=O)c1cc(nc2n(ncc12)C(C)C)-c1ccccc1
InChI:   InChI=1/C16H15N3O2/c1-10(2)19-15-13(9-17-19)12(16(20)21)8-14(18-15)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,20,21)

Download   format file 
Drug Similarity  |  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)=63.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -4.55953  SlogP: 3.4729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051213  Sterimol/B1: 2.37456  Sterimol/B2: 3.75577  Sterimol/B3: 4.87339
  Sterimol/B4: 8.34506  Sterimol/L: 13.4109 
 
 Surface and Volume Properties
  Accessible surface: 513.877  Positive charged surface: 313.035  Negative charged surface: 189.929  Volume: 270.25
  Hydrophobic surface: 362.215  Hydrophilic surface: 151.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01428830
ENAMINE-ZINC03415995