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


CHEMBLOCK-ZINC04344231

 MMsINC code: MMs00548543
Type: Neutral
Formula: C10H15N3O3
SMILES:   O(C(=O)C)CCn1c(ncc1NC(=O)C)C
InChI:   InChI=1/C10H15N3O3/c1-7-11-6-10(12-8(2)14)13(7)4-5-16-9(3)15/h6H,4-5H2,1-3H3,(H,12,14)

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)=33.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -0.81164  SlogP: 0.97942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643683  Sterimol/B1: 2.44912  Sterimol/B2: 2.92713  Sterimol/B3: 3.53668
  Sterimol/B4: 8.38839  Sterimol/L: 13.3111 
 
 Surface and Volume Properties
  Accessible surface: 465.413  Positive charged surface: 309.183  Negative charged surface: 156.23  Volume: 216.375
  Hydrophobic surface: 356.642  Hydrophilic surface: 108.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.