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


NCID-ZINC01560810

 MMsINC code: MMs02223091
Type: Neutral
Formula: C14H12N6
SMILES:   n1nc(nnc1-c1ccc(N)cc1)-c1ccc(N)cc1
InChI:   InChI=1/C14H12N6/c15-11-5-1-9(2-6-11)13-17-19-14(20-18-13)10-3-7-12(16)8-4-10/h1-8H,15-16H2

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)=103.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.292 g/mol  logS: -4.61536  SlogP: 1.765  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.29179e-07  Sterimol/B1: 2.09961  Sterimol/B2: 2.10089  Sterimol/B3: 2.42115
  Sterimol/B4: 4.83724  Sterimol/L: 17.8032 
 
 Surface and Volume Properties
  Accessible surface: 487.528  Positive charged surface: 266.75  Negative charged surface: 209.707  Volume: 249.5
  Hydrophobic surface: 291.901  Hydrophilic surface: 195.627
 
 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.