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


PUBCHEM-ZINC00301710

 MMsINC code: MMs02651868
Type: Neutral
Formula: C19H19N5
SMILES:   [nH]1c2c(nc1CN(Cc1[nH]c3c(n1)cccc3)CC=C)cccc2
InChI:   InChI=1/C19H19N5/c1-2-11-24(12-18-20-14-7-3-4-8-15(14)21-18)13-19-22-16-9-5-6-10-17(16)23-19/h2-10H,1,11-13H2,(H,20,21)(H,22,23)

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)=65.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.396 g/mol  logS: -4.0235  SlogP: 4.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100727  Sterimol/B1: 2.55245  Sterimol/B2: 3.12812  Sterimol/B3: 4.9046
  Sterimol/B4: 8.21415  Sterimol/L: 16.7081 
 
 Surface and Volume Properties
  Accessible surface: 584.223  Positive charged surface: 355.005  Negative charged surface: 229.217  Volume: 316
  Hydrophobic surface: 453.424  Hydrophilic surface: 130.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02651869
PUBCHEM-ZINC00301710