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


PUBCHEM-ZINC02728152

 MMsINC code: MMs02912655
Type: Neutral
Formula: C11H12N4O2
SMILES:   O(C(C(=O)Nn1cnnc1)C)c1ccccc1
InChI:   InChI=1/C11H12N4O2/c1-9(17-10-5-3-2-4-6-10)11(16)14-15-7-12-13-8-15/h2-9H,1H3,(H,14,16)/t9-/m1/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)=59.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -2.33381  SlogP: 0.8157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518363  Sterimol/B1: 2.27412  Sterimol/B2: 2.41102  Sterimol/B3: 4.2213
  Sterimol/B4: 5.23855  Sterimol/L: 14.9825 
 
 Surface and Volume Properties
  Accessible surface: 450.892  Positive charged surface: 270.421  Negative charged surface: 180.47  Volume: 213.5
  Hydrophobic surface: 329.021  Hydrophilic surface: 121.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.