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


ENAMINE-ZINC03222754

 MMsINC code: MMs01314396
Type: Neutral
Formula: C11H20N4O3
SMILES:   O=C1NC(=O)N(CCCC)C(N)=C1NCCOC
InChI:   InChI=1/C11H20N4O3/c1-3-4-6-15-9(12)8(13-5-7-18-2)10(16)14-11(15)17/h13H,3-7,12H2,1-2H3,(H,14,16,17)

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)=33.2485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.306 g/mol  logS: -1.37251  SlogP: -0.2979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513878  Sterimol/B1: 2.09109  Sterimol/B2: 2.64799  Sterimol/B3: 4.16151
  Sterimol/B4: 6.51873  Sterimol/L: 16.0941 
 
 Surface and Volume Properties
  Accessible surface: 499.447  Positive charged surface: 399.362  Negative charged surface: 100.085  Volume: 245.875
  Hydrophobic surface: 312.196  Hydrophilic surface: 187.251
 
 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.