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


PUBCHEM-ZINC05753441

 MMsINC code: MMs03371872
Type: Ionized
Formula: C12H19N4O3+
SMILES:   O=C1N(C)C(=O)N(C)C(NC(=O)C[NH+]2CCCC2)=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)/p+1

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)=15.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -1.15428  SlogP: -1.8535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644723  Sterimol/B1: 2.24814  Sterimol/B2: 3.0891  Sterimol/B3: 3.73933
  Sterimol/B4: 6.43739  Sterimol/L: 15.8252 
 
 Surface and Volume Properties
  Accessible surface: 495.66  Positive charged surface: 393.604  Negative charged surface: 102.056  Volume: 254.75
  Hydrophobic surface: 353.35  Hydrophilic surface: 142.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03371871
PUBCHEM-ZINC05753441