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


ENAMINE-ZINC02650132

 MMsINC code: MMs01274822
Type: Neutral
Formula: C12H20N4O4
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1N(C(=O)C)CCOC
InChI:   InChI=1/C12H20N4O4/c1-4-5-16-10(13)9(11(18)14-12(16)19)15(8(2)17)6-7-20-3/h4-7,13H2,1-3H3,(H,14,18,19)

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)=46.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.316 g/mol  logS: -1.16429  SlogP: -0.4291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144614  Sterimol/B1: 3.00735  Sterimol/B2: 3.97964  Sterimol/B3: 4.49968
  Sterimol/B4: 4.90594  Sterimol/L: 15.1516 
 
 Surface and Volume Properties
  Accessible surface: 504.575  Positive charged surface: 374.841  Negative charged surface: 129.734  Volume: 264.5
  Hydrophobic surface: 325.848  Hydrophilic surface: 178.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.