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


IBS-ZINC04812944

 MMsINC code: MMs01896559
Type: Tautomer
Formula: C13H20N4O3
SMILES:   O=C\1N(CC=C)C(=O)NC(=O)/C/1=C\NCCCN(C)C
InChI:   InChI=1/C13H20N4O3/c1-4-7-17-12(19)10(11(18)15-13(17)20)9-14-6-5-8-16(2)3/h4,9,14H,1,5-8H2,2-3H3,(H,15,18,20)/b10-9+

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)=1.87089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.328 g/mol  logS: -1.06679  SlogP: -0.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280128  Sterimol/B1: 2.38943  Sterimol/B2: 3.52397  Sterimol/B3: 3.72026
  Sterimol/B4: 4.99267  Sterimol/L: 17.6469 
 
 Surface and Volume Properties
  Accessible surface: 542.473  Positive charged surface: 402.914  Negative charged surface: 139.558  Volume: 271.75
  Hydrophobic surface: 340.334  Hydrophilic surface: 202.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01896558
IBS-ZINC04812944