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


NCID-ZINC04777449

 MMsINC code: MMs02404679
Type: Neutral
Formula: C14H14N4
SMILES:   N1N(N(N=C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H14N4/c1-12-15-17(13-8-4-2-5-9-13)18(16-12)14-10-6-3-7-11-14/h2-11H,1H3,(H,15,16)

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)=103.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.294 g/mol  logS: -2.95632  SlogP: 2.7662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105326  Sterimol/B1: 2.61049  Sterimol/B2: 3.4102  Sterimol/B3: 3.42494
  Sterimol/B4: 8.17351  Sterimol/L: 12.1632 
 
 Surface and Volume Properties
  Accessible surface: 462.443  Positive charged surface: 272.567  Negative charged surface: 189.876  Volume: 239.625
  Hydrophobic surface: 418.525  Hydrophilic surface: 43.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.