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


ENAMINE-ZINC03339786

 MMsINC code: MMs01382414
Type: Tautomer
Formula: C15H17N3O3
SMILES:   O(C(=O)c1cccnc1N)CC(=O)c1cc(n(C)c1C)C
InChI:   InChI=1/C15H17N3O3/c1-9-7-12(10(2)18(9)3)13(19)8-21-15(20)11-5-4-6-17-14(11)16/h4-7H,8H2,1-3H3,(H2,16,17)

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)=60.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -1.60387  SlogP: 2.01804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0090624  Sterimol/B1: 2.32186  Sterimol/B2: 2.36147  Sterimol/B3: 2.61104
  Sterimol/B4: 6.70221  Sterimol/L: 16.9768 
 
 Surface and Volume Properties
  Accessible surface: 534.503  Positive charged surface: 370.652  Negative charged surface: 163.852  Volume: 277.375
  Hydrophobic surface: 388.062  Hydrophilic surface: 146.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs01382413
ENAMINE-ZINC03339786