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


PUBCHEM-ZINC00337843

 MMsINC code: MMs02658336
Type: Neutral
Formula: C11H14N4O2
SMILES:   O=C1N(C)C(=O)N(c2nc(cnc12)C(C)C)C
InChI:   InChI=1/C11H14N4O2/c1-6(2)7-5-12-8-9(13-7)14(3)11(17)15(4)10(8)16/h5-6H,1-4H3

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)=45.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -0.39075  SlogP: 1.2418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625889  Sterimol/B1: 2.49208  Sterimol/B2: 3.76719  Sterimol/B3: 4.2139
  Sterimol/B4: 5.25782  Sterimol/L: 13.1667 
 
 Surface and Volume Properties
  Accessible surface: 442.718  Positive charged surface: 339.705  Negative charged surface: 103.013  Volume: 218.5
  Hydrophobic surface: 292.596  Hydrophilic surface: 150.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.