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


IBS-ZINC05324604

 MMsINC code: MMs01939461
Type: Neutral
Formula: C16H19N5O2
SMILES:   O=C1Nc2n(nc(n2)C)C(C1)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C16H19N5O2/c1-9(2)11-4-6-12(7-5-11)18-15(23)13-8-14(22)19-16-17-10(3)20-21(13)16/h4-7,9,13H,8H2,1-3H3,(H,18,23)(H,17,19,20,22)/t13-/m1/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)=52.7133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.361 g/mol  logS: -4.20506  SlogP: 2.32742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739579  Sterimol/B1: 1.969  Sterimol/B2: 3.07223  Sterimol/B3: 4.65832
  Sterimol/B4: 8.51723  Sterimol/L: 15.7838 
 
 Surface and Volume Properties
  Accessible surface: 567.994  Positive charged surface: 368.829  Negative charged surface: 199.165  Volume: 296.75
  Hydrophobic surface: 369.577  Hydrophilic surface: 198.417
 
 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.