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


NCID-ZINC05082361

 MMsINC code: MMs02438027
Type: Neutral
Formula: C15H20N4O2
SMILES:   O=C1NC(=O)CC(C1)Cc1nc(nc2c1CCCC2C)N
InChI:   InChI=1/C15H20N4O2/c1-8-3-2-4-10-11(17-15(16)19-14(8)10)5-9-6-12(20)18-13(21)7-9/h8-9H,2-7H2,1H3,(H2,16,17,19)(H,18,20,21)/t8-/m0/s1

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)=18.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.351 g/mol  logS: -2.63778  SlogP: 1.09384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171109  Sterimol/B1: 2.98825  Sterimol/B2: 4.30999  Sterimol/B3: 4.92249
  Sterimol/B4: 6.3149  Sterimol/L: 13.8119 
 
 Surface and Volume Properties
  Accessible surface: 497.781  Positive charged surface: 350.648  Negative charged surface: 147.133  Volume: 269.875
  Hydrophobic surface: 256.951  Hydrophilic surface: 240.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.