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


NCID-ZINC04567083

 MMsINC code: MMs02391419
Type: Neutral
Formula: C13H11N3O3
SMILES:   Oc1cc(O)ccc1\C=N/NC(=O)c1cccnc1
InChI:   InChI=1/C13H11N3O3/c17-11-4-3-9(12(18)6-11)8-15-16-13(19)10-2-1-5-14-7-10/h1-8,17-18H,(H,16,19)/b15-8-

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)=111.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -1.55611  SlogP: 1.2567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413624  Sterimol/B1: 2.96014  Sterimol/B2: 3.10686  Sterimol/B3: 4.26767
  Sterimol/B4: 5.04867  Sterimol/L: 13.9072 
 
 Surface and Volume Properties
  Accessible surface: 463.866  Positive charged surface: 293.752  Negative charged surface: 170.114  Volume: 231.875
  Hydrophobic surface: 271.522  Hydrophilic surface: 192.344
 
 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.