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


PUBCHEM-ZINC05733108

 MMsINC code: MMs03364115
Type: Ionized
Formula: C10H10N3O4-
SMILES:   O=C1NC(=O)N(C=C1C#N)C(C(C)C)C(=O)[O-]
InChI:   InChI=1/C10H11N3O4/c1-5(2)7(9(15)16)13-4-6(3-11)8(14)12-10(13)17/h4-5,7H,1-2H3,(H,15,16)(H,12,14,17)/p-1/t7-/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)=10.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.207 g/mol  logS: -1.68106  SlogP: -1.27982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246839  Sterimol/B1: 3.79901  Sterimol/B2: 3.87146  Sterimol/B3: 4.42305
  Sterimol/B4: 4.49052  Sterimol/L: 11.7575 
 
 Surface and Volume Properties
  Accessible surface: 414.936  Positive charged surface: 207.798  Negative charged surface: 207.139  Volume: 206.25
  Hydrophobic surface: 124.967  Hydrophilic surface: 289.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03364114
PUBCHEM-ZINC05733108