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


CHEMBRIDGE-ZINC00348050

 MMsINC code: MMs00608890
Type: Tautomer
Formula: C16H15N3
SMILES:   [nH]1c2c(nc1/C(=N/c1ccc(cc1)C)/C)cccc2
InChI:   InChI=1/C16H15N3/c1-11-7-9-13(10-8-11)17-12(2)16-18-14-5-3-4-6-15(14)19-16/h3-10H,1-2H3,(H,18,19)/b17-12+

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)=66.5699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.317 g/mol  logS: -4.34122  SlogP: 4.01202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199492  Sterimol/B1: 2.65635  Sterimol/B2: 2.80546  Sterimol/B3: 3.80067
  Sterimol/B4: 3.94557  Sterimol/L: 16.7814 
 
 Surface and Volume Properties
  Accessible surface: 501.86  Positive charged surface: 295.838  Negative charged surface: 206.022  Volume: 256.375
  Hydrophobic surface: 449.631  Hydrophilic surface: 52.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00608889
CHEMBRIDGE-ZINC00348050