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


IFLAB-ZINC02712764

 MMsINC code: MMs01999677
Type: Ionized
Formula: C12H19N4O4+
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)N1CC[NH+](CC1)CCO
InChI:   InChI=1/C12H18N4O4/c17-6-5-15-1-3-16(4-2-15)11(19)8-9-7-10(18)14-12(20)13-9/h7,17H,1-6,8H2,(H2,13,14,18,20)/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)=20.6978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -0.48015  SlogP: -3.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759831  Sterimol/B1: 2.43699  Sterimol/B2: 3.39073  Sterimol/B3: 3.6721
  Sterimol/B4: 5.23429  Sterimol/L: 16.2392 
 
 Surface and Volume Properties
  Accessible surface: 504.625  Positive charged surface: 377.205  Negative charged surface: 127.42  Volume: 261.5
  Hydrophobic surface: 257.049  Hydrophilic surface: 247.576
 
 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:


MMs01999676
IFLAB-ZINC02712764