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


ENAMINE-ZINC05903316

 MMsINC code: MMs01645095
Type: Tautomer
Formula: C19H20N6S
SMILES:   s1c2nc(nc(NCCCn3ccnc3)c2c(C)c1C)-c1cccnc1
InChI:   InChI=1/C19H20N6S/c1-13-14(2)26-19-16(13)18(22-7-4-9-25-10-8-21-12-25)23-17(24-19)15-5-3-6-20-11-15/h3,5-6,8,10-12H,4,7,9H2,1-2H3,(H,22,23,24)

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)=63.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.477 g/mol  logS: -5.05611  SlogP: 4.33524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329424  Sterimol/B1: 3.45154  Sterimol/B2: 3.75079  Sterimol/B3: 3.94661
  Sterimol/B4: 10.481  Sterimol/L: 17.4178 
 
 Surface and Volume Properties
  Accessible surface: 642.612  Positive charged surface: 437.246  Negative charged surface: 194.565  Volume: 348
  Hydrophobic surface: 547.779  Hydrophilic surface: 94.833
 
 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:


MMs01645094
ENAMINE-ZINC05903316