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


IBS-ZINC02135680

 MMsINC code: MMs01793859
Type: Neutral
Formula: C11H15N5O2
SMILES:   OC(=O)C(Nc1ncnc2[nH]cnc12)CC(C)C
InChI:   InChI=1/C11H15N5O2/c1-6(2)3-7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-7H,3H2,1-2H3,(H,17,18)(H2,12,13,14,15,16)/t7-/m1/s1

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)=49.4419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.274 g/mol  logS: -3.13492  SlogP: 1.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174357  Sterimol/B1: 2.20006  Sterimol/B2: 3.61975  Sterimol/B3: 5.24137
  Sterimol/B4: 5.92774  Sterimol/L: 12.8302 
 
 Surface and Volume Properties
  Accessible surface: 471.923  Positive charged surface: 347.334  Negative charged surface: 124.589  Volume: 231.375
  Hydrophobic surface: 228.261  Hydrophilic surface: 243.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01793860
IBS-ZINC02135680