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


PUBCHEM-ZINC05795223

 MMsINC code: MMs03389619
Type: Neutral
Formula: C15H16N4
SMILES:   n1n(nc2cc(N)c(cc12)C)-c1cc(C)c(cc1)C
InChI:   InChI=1/C15H16N4/c1-9-4-5-12(6-10(9)2)19-17-14-7-11(3)13(16)8-15(14)18-19/h4-8H,16H2,1-3H3

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)=89.7327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.321 g/mol  logS: -3.70372  SlogP: 2.92796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00752226  Sterimol/B1: 2.51232  Sterimol/B2: 2.51917  Sterimol/B3: 3.45824
  Sterimol/B4: 4.91732  Sterimol/L: 15.6038 
 
 Surface and Volume Properties
  Accessible surface: 497.216  Positive charged surface: 290.941  Negative charged surface: 206.275  Volume: 254
  Hydrophobic surface: 402.12  Hydrophilic surface: 95.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.