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


PEAKDALE-ZINC01738576

 MMsINC code: MMs02614455
Type: Tautomer
Formula: C16H18N6
SMILES:   n1c(cc(nc1C)NCCCn1ccnc1)-c1ccncc1
InChI:   InChI=1/C16H18N6/c1-13-20-15(14-3-6-17-7-4-14)11-16(21-13)19-5-2-9-22-10-8-18-12-22/h3-4,6-8,10-12H,2,5,9H2,1H3,(H,19,20,21)

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)=29.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.362 g/mol  logS: -2.01913  SlogP: 2.81212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289757  Sterimol/B1: 2.23894  Sterimol/B2: 3.48495  Sterimol/B3: 3.7331
  Sterimol/B4: 9.71634  Sterimol/L: 17.7915 
 
 Surface and Volume Properties
  Accessible surface: 576.524  Positive charged surface: 432.373  Negative charged surface: 138.559  Volume: 294
  Hydrophobic surface: 456.801  Hydrophilic surface: 119.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02614454
PEAKDALE-ZINC01738576