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


PUBCHEM-ZINC00992628

 MMsINC code: MMs02751560
Type: Neutral
Formula: C11H9N5O2
SMILES:   O=C1N(CNn2cnnc2)C(=O)c2c1cccc2
InChI:   InChI=1/C11H9N5O2/c17-10-8-3-1-2-4-9(8)11(18)16(10)7-14-15-5-12-13-6-15/h1-6,14H,7H2

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)=35.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.226 g/mol  logS: -1.62437  SlogP: 0.0753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820638  Sterimol/B1: 3.22976  Sterimol/B2: 3.65736  Sterimol/B3: 4.12297
  Sterimol/B4: 4.46593  Sterimol/L: 12.886 
 
 Surface and Volume Properties
  Accessible surface: 427.31  Positive charged surface: 248.016  Negative charged surface: 179.295  Volume: 210.5
  Hydrophobic surface: 269.864  Hydrophilic surface: 157.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.