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


KEYORGANICS-ZINC01386111

 MMsINC code: MMs02096406
Type: Neutral
Formula: C14H13N3O
SMILES:   O=C1NC=CC=C1c1nc2c(n1CC)cccc2
InChI:   InChI=1/C14H13N3O/c1-2-17-12-8-4-3-7-11(12)16-13(17)10-6-5-9-15-14(10)18/h3-9H,2H2,1H3,(H,15,18)

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)=53.5235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -2.94057  SlogP: 2.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106029  Sterimol/B1: 2.51548  Sterimol/B2: 2.60653  Sterimol/B3: 4.64224
  Sterimol/B4: 7.11024  Sterimol/L: 13.7215 
 
 Surface and Volume Properties
  Accessible surface: 447.728  Positive charged surface: 257.309  Negative charged surface: 190.418  Volume: 232
  Hydrophobic surface: 336.693  Hydrophilic surface: 111.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.