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


NCID-ZINC01605803

 MMsINC code: MMs02257964
Type: Neutral
Formula: C10H11N3O6
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)/t6-/m1/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)=11.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.213 g/mol  logS: -0.81168  SlogP: -1.6603  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179025  Sterimol/B1: 3.56899  Sterimol/B2: 4.44937  Sterimol/B3: 4.73722
  Sterimol/B4: 4.90008  Sterimol/L: 11.9628 
 
 Surface and Volume Properties
  Accessible surface: 434.81  Positive charged surface: 265.523  Negative charged surface: 169.287  Volume: 216.5
  Hydrophobic surface: 129.875  Hydrophilic surface: 304.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:  
   

Ions/Tautomers related molecules


MMs02257965
NCID-ZINC01605803