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


IBS-ZINC05204218

 MMsINC code: MMs01929267
Type: Tautomer
Formula: C17H20N6
SMILES:   [nH]1nc(N)c2c3c(CN(CC3)CC)c(nc12)Nc1ccccc1
InChI:   InChI=1/C17H20N6/c1-2-23-9-8-12-13(10-23)16(19-11-6-4-3-5-7-11)20-17-14(12)15(18)21-22-17/h3-7H,2,8-10H2,1H3,(H4,18,19,20,21,22)

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)=80.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.389 g/mol  logS: -3.99277  SlogP: 2.92807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037154  Sterimol/B1: 2.44322  Sterimol/B2: 2.5605  Sterimol/B3: 3.59158
  Sterimol/B4: 9.03903  Sterimol/L: 15.0569 
 
 Surface and Volume Properties
  Accessible surface: 535.776  Positive charged surface: 377.717  Negative charged surface: 153.598  Volume: 300.625
  Hydrophobic surface: 366.609  Hydrophilic surface: 169.167
 
 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:


MMs01929266
IBS-ZINC05204218