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


KEYORGANICS-ZINC01391808

 MMsINC code: MMs02100211
Type: Neutral
Formula: C15H14N4O
SMILES:   O=C/1N(CC\C\1=C\Nc1ccccc1)c1ncccn1
InChI:   InChI=1/C15H14N4O/c20-14-12(11-18-13-5-2-1-3-6-13)7-10-19(14)15-16-8-4-9-17-15/h1-6,8-9,11,18H,7,10H2/b12-11-

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)=47.0867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -2.8893  SlogP: 2.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00592424  Sterimol/B1: 2.37951  Sterimol/B2: 2.38264  Sterimol/B3: 4.08054
  Sterimol/B4: 5.30949  Sterimol/L: 16.6727 
 
 Surface and Volume Properties
  Accessible surface: 507.618  Positive charged surface: 337.883  Negative charged surface: 169.735  Volume: 256
  Hydrophobic surface: 451.516  Hydrophilic surface: 56.102
 
 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


MMs02100212
KEYORGANICS-ZINC01391808