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


CHEMDIV-ZINC03898556

 MMsINC code: MMs00918166
Type: Tautomer
Formula: C16H15N3
SMILES:   [nH]1c2c(nc1/C(=C\c1ccc(N)cc1)/C)cccc2
InChI:   InChI=1/C16H15N3/c1-11(10-12-6-8-13(17)9-7-12)16-18-14-4-2-3-5-15(14)19-16/h2-10H,17H2,1H3,(H,18,19)/b11-10+

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)=76.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.317 g/mol  logS: -3.62151  SlogP: 3.7056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163596  Sterimol/B1: 2.06706  Sterimol/B2: 2.08074  Sterimol/B3: 3.25128
  Sterimol/B4: 5.83842  Sterimol/L: 16.8227 
 
 Surface and Volume Properties
  Accessible surface: 490.096  Positive charged surface: 292.118  Negative charged surface: 197.978  Volume: 253.875
  Hydrophobic surface: 394.924  Hydrophilic surface: 95.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs00918165
CHEMDIV-ZINC03898556