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


PUBCHEM-ZINC00361740

 MMsINC code: MMs02662623
Type: Neutral
Formula: C11H15N3O2
SMILES:   O=C(Nc1nc(NC(=O)CC)ccc1)CC
InChI:   InChI=1/C11H15N3O2/c1-3-10(15)13-8-6-5-7-9(12-8)14-11(16)4-2/h5-7H,3-4H2,1-2H3,(H2,12,13,14,15,16)

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)=31.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.5717  SlogP: 1.7786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274967  Sterimol/B1: 2.04177  Sterimol/B2: 2.4049  Sterimol/B3: 2.66206
  Sterimol/B4: 8.98861  Sterimol/L: 11.4927 
 
 Surface and Volume Properties
  Accessible surface: 459.964  Positive charged surface: 331.607  Negative charged surface: 128.357  Volume: 217
  Hydrophobic surface: 319.783  Hydrophilic surface: 140.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.