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


PUBCHEM-ZINC05845847

 MMsINC code: MMs03413531
Type: Neutral
Formula: C10H11N3O3
SMILES:   O=C1NC(=O)NC=C1NC(=O)\C=C\C=C/C
InChI:   InChI=1/C10H11N3O3/c1-2-3-4-5-8(14)12-7-6-11-10(16)13-9(7)15/h2-6H,1H3,(H,12,14)(H2,11,13,15,16)/b3-2-,5-4+

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)=25.7627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.216 g/mol  logS: -2.61052  SlogP: -0.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409978  Sterimol/B1: 2.28839  Sterimol/B2: 2.44119  Sterimol/B3: 3.90439
  Sterimol/B4: 4.62527  Sterimol/L: 14.9684 
 
 Surface and Volume Properties
  Accessible surface: 439.968  Positive charged surface: 247.797  Negative charged surface: 192.171  Volume: 200.125
  Hydrophobic surface: 221.245  Hydrophilic surface: 218.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.