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


PUBCHEM-ZINC05134641

 MMsINC code: MMs03209629
Type: Neutral
Formula: C11H18N4O3
SMILES:   O=C1N(CCC1NC(=O)C1NCCC1)CC(=O)N
InChI:   InChI=1/C11H18N4O3/c12-9(16)6-15-5-3-8(11(15)18)14-10(17)7-2-1-4-13-7/h7-8,13H,1-6H2,(H2,12,16)(H,14,17)/t7-,8-/m0/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)=62.6134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.29 g/mol  logS: -0.77818  SlogP: -2.0592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817796  Sterimol/B1: 3.2866  Sterimol/B2: 3.29589  Sterimol/B3: 3.70024
  Sterimol/B4: 6.54836  Sterimol/L: 13.315 
 
 Surface and Volume Properties
  Accessible surface: 478.893  Positive charged surface: 371.377  Negative charged surface: 107.517  Volume: 236.5
  Hydrophobic surface: 280.256  Hydrophilic surface: 198.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03209630
PUBCHEM-ZINC05134641