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


PUBCHEM-ZINC05713185

 MMsINC code: MMs03355863
Type: Ionized
Formula: C10H10N3O6-
SMILES:   O=C1NC(=O)N(C=C1C(=O)C)C(CC(=O)N)C(=O)[O-]
InChI:   InChI=1/C10H11N3O6/c1-4(14)5-3-13(10(19)12-8(5)16)6(9(17)18)2-7(11)15/h3,6H,2H2,1H3,(H2,11,15)(H,17,18)(H,12,16,19)/p-1/t6-/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)=-1.91301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.205 g/mol  logS: -1.07213  SlogP: -2.995  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.205515  Sterimol/B1: 3.72495  Sterimol/B2: 3.9212  Sterimol/B3: 4.12909
  Sterimol/B4: 5.58027  Sterimol/L: 11.8261 
 
 Surface and Volume Properties
  Accessible surface: 447.118  Positive charged surface: 239.294  Negative charged surface: 207.824  Volume: 217.125
  Hydrophobic surface: 125.381  Hydrophilic surface: 321.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs03355862
PUBCHEM-ZINC05713185