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


PUBCHEM-ZINC00261557

MMsINC code: MMs02647432

Type: Neutral
Formula: C14H13N3O2
SMILES:   Oc1cc(ccc1)\C=N/NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C14H13N3O2/c1-10-5-6-12(9-15-10)14(19)17-16-8-11-3-2-4-13(18)7-11/h2-9,18H,1H3,(H,17,19)/b16-8-

Download   format file 
Drug Similarity  |  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)=114.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -2.23145  SlogP: 1.85952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223458  Sterimol/B1: 2.25362  Sterimol/B2: 2.64893  Sterimol/B3: 3.21944
  Sterimol/B4: 6.73396  Sterimol/L: 15.2515 
 
 Surface and Volume Properties
  Accessible surface: 479.523  Positive charged surface: 290.566  Negative charged surface: 188.957  Volume: 242.875
  Hydrophobic surface: 332.317  Hydrophilic surface: 147.206
 
 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.