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


CHEMDIV-ZINC02719617

 MMsINC code: MMs00885876
Type: Tautomer
Formula: C15H14N6
SMILES:   [nH]1cc(c2c1cccc2)CCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C15H14N6/c1-2-4-12-11(3-1)10(7-17-12)5-6-16-14-13-15(19-8-18-13)21-9-20-14/h1-4,7-9,17H,5-6H2,(H2,16,18,19,20,21)

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)=51.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.319 g/mol  logS: -3.69893  SlogP: 2.48877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084319  Sterimol/B1: 2.46048  Sterimol/B2: 2.76445  Sterimol/B3: 5.47738
  Sterimol/B4: 6.59399  Sterimol/L: 16.0391 
 
 Surface and Volume Properties
  Accessible surface: 519.903  Positive charged surface: 370.388  Negative charged surface: 144.795  Volume: 263.625
  Hydrophobic surface: 338.191  Hydrophilic surface: 181.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:  
   
Parent related molecule:


MMs00885875
CHEMDIV-ZINC02719617