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


PUBCHEM-ZINC05753441

 MMsINC code: MMs03371871
Type: Neutral
Formula: C12H18N4O3
SMILES:   O=C1N(C)C(=O)N(C)C(NC(=O)CN2CCCC2)=C1
InChI:   InChI=1/C12H18N4O3/c1-14-9(7-11(18)15(2)12(14)19)13-10(17)8-16-5-3-4-6-16/h7H,3-6,8H2,1-2H3,(H,13,17)

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)=38.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.301 g/mol  logS: -1.17867  SlogP: -0.4364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909942  Sterimol/B1: 2.35214  Sterimol/B2: 3.37568  Sterimol/B3: 4.14399
  Sterimol/B4: 6.22759  Sterimol/L: 15.3358 
 
 Surface and Volume Properties
  Accessible surface: 488.099  Positive charged surface: 386.511  Negative charged surface: 101.588  Volume: 246.875
  Hydrophobic surface: 374.107  Hydrophilic surface: 113.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03371872
PUBCHEM-ZINC05753441