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


PUBCHEM-ZINC05910227

 MMsINC code: MMs03440802
Type: Neutral
Formula: C12H11N5O4
SMILES:   O=C1NC(=O)NC(N)=C1N=Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C12H11N5O4/c1-21-11(19)6-2-4-7(5-3-6)16-17-8-9(13)14-12(20)15-10(8)18/h2-5H,1H3,(H4,13,14,15,18,20)/b17-16+

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)=37.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.251 g/mol  logS: -2.76973  SlogP: 0.5241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0029498  Sterimol/B1: 2.34734  Sterimol/B2: 2.39988  Sterimol/B3: 3.51603
  Sterimol/B4: 5.31853  Sterimol/L: 17.3314 
 
 Surface and Volume Properties
  Accessible surface: 502.006  Positive charged surface: 324.139  Negative charged surface: 177.868  Volume: 242.75
  Hydrophobic surface: 249.732  Hydrophilic surface: 252.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.