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


NCID-ZINC01713395

 MMsINC code: MMs02339894
Type: Tautomer
Formula: C9H14N2O4
SMILES:   OC(=O)\C=C/C(=O)NC(C(C)C)C(=O)N
InChI:   InChI=1/C9H14N2O4/c1-5(2)8(9(10)15)11-6(12)3-4-7(13)14/h3-5,8H,1-2H3,(H2,10,15)(H,11,12)(H,13,14)/b4-3-/t8-/m0/s1

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)=50.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -1.27408  SlogP: -0.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197691  Sterimol/B1: 2.43136  Sterimol/B2: 2.47932  Sterimol/B3: 4.86968
  Sterimol/B4: 5.56362  Sterimol/L: 12.2365 
 
 Surface and Volume Properties
  Accessible surface: 410.98  Positive charged surface: 259.807  Negative charged surface: 151.173  Volume: 196.5
  Hydrophobic surface: 172.349  Hydrophilic surface: 238.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02339893
NCID-ZINC01713395