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


PUBCHEM-ZINC06495149

 MMsINC code: MMs03767771
Type: Neutral
Formula: C11H16N4O2
SMILES:   O1C(CN(CC1C)c1nc(cnc1)C(=O)N)C
InChI:   InChI=1/C11H16N4O2/c1-7-5-15(6-8(2)17-7)10-4-13-3-9(14-10)11(12)16/h3-4,7-8H,5-6H2,1-2H3,(H2,12,16)/t7-,8-/m0/s1

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)=122.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -0.45821  SlogP: 0.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119544  Sterimol/B1: 2.01429  Sterimol/B2: 2.3155  Sterimol/B3: 4.93899
  Sterimol/B4: 6.17847  Sterimol/L: 13.2894 
 
 Surface and Volume Properties
  Accessible surface: 442.844  Positive charged surface: 331.773  Negative charged surface: 111.072  Volume: 224.375
  Hydrophobic surface: 247.57  Hydrophilic surface: 195.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.