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


IBS-ZINC05009179

 MMsINC code: MMs01911406
Type: Neutral
Formula: C11H10N4O3
SMILES:   O=C1NC(=NN=C1)Nc1cc(ccc1)C(OC)=O
InChI:   InChI=1/C11H10N4O3/c1-18-10(17)7-3-2-4-8(5-7)13-11-14-9(16)6-12-15-11/h2-6H,1H3,(H2,13,14,15,16)

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)=63.1939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.226 g/mol  logS: -2.68008  SlogP: 0.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262602  Sterimol/B1: 2.50115  Sterimol/B2: 2.72528  Sterimol/B3: 2.92226
  Sterimol/B4: 7.04883  Sterimol/L: 14.6078 
 
 Surface and Volume Properties
  Accessible surface: 453.624  Positive charged surface: 297.158  Negative charged surface: 156.466  Volume: 215
  Hydrophobic surface: 247.988  Hydrophilic surface: 205.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.