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


ENAMINE-ZINC06650608

 MMsINC code: MMs01691462
Type: Neutral
Formula: C17H19N7O3
SMILES:   O=C1NNC(=O)c2c1c(N\N=C(/C(=O)N1CCN(CC1)CC)\C#N)ccc2
InChI:   InChI=1/C17H19N7O3/c1-2-23-6-8-24(9-7-23)17(27)13(10-18)20-19-12-5-3-4-11-14(12)16(26)22-21-15(11)25/h3-5,19H,2,6-9H2,1H3,(H,21,25)(H,22,26)/b20-13+

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)=151.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.385 g/mol  logS: -2.90872  SlogP: -0.469616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269728  Sterimol/B1: 3.23484  Sterimol/B2: 3.29441  Sterimol/B3: 3.48437
  Sterimol/B4: 8.14944  Sterimol/L: 17.2495 
 
 Surface and Volume Properties
  Accessible surface: 595.928  Positive charged surface: 394.619  Negative charged surface: 201.309  Volume: 328
  Hydrophobic surface: 310.969  Hydrophilic surface: 284.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:  
   

Ions/Tautomers related molecules


MMs01691463
ENAMINE-ZINC06650608