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


CHEMBRIDGE-ZINC04654339

 MMsINC code: MMs00774599
Type: Ionized
Formula: C13H20N5O4+
SMILES:   O=C1NC(=O)NC(=O)C1=CNCC[NH+]1CCN(CC1)C(=O)C
InChI:   InChI=1/C13H19N5O4/c1-9(19)18-6-4-17(5-7-18)3-2-14-8-10-11(20)15-13(22)16-12(10)21/h8,14H,2-7H2,1H3,(H2,15,16,20,21,22)/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)=20.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.334 g/mol  logS: -0.67317  SlogP: -3.4271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03405  Sterimol/B1: 2.30702  Sterimol/B2: 3.1562  Sterimol/B3: 4.40518
  Sterimol/B4: 5.04834  Sterimol/L: 18.898 
 
 Surface and Volume Properties
  Accessible surface: 547.654  Positive charged surface: 383.285  Negative charged surface: 164.369  Volume: 282.625
  Hydrophobic surface: 278.365  Hydrophilic surface: 269.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00774598
CHEMBRIDGE-ZINC04654339