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


CHEMBLOCK-ZINC02831704

 MMsINC code: MMs00533756
Type: Neutral
Formula: C11H17N3O3
SMILES:   O=C1NC(=O)NC(=O)C1=CNCCCCCC
InChI:   InChI=1/C11H17N3O3/c1-2-3-4-5-6-12-7-8-9(15)13-11(17)14-10(8)16/h7,12H,2-6H2,1H3,(H2,13,14,15,16,17)

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)=-20.1572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.275 g/mol  logS: -2.65153  SlogP: 0.4062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158918  Sterimol/B1: 2.46917  Sterimol/B2: 2.59733  Sterimol/B3: 3.21503
  Sterimol/B4: 4.79926  Sterimol/L: 17.4369 
 
 Surface and Volume Properties
  Accessible surface: 488.913  Positive charged surface: 334.961  Negative charged surface: 153.952  Volume: 230
  Hydrophobic surface: 259.853  Hydrophilic surface: 229.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.