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


ENAMINE-ZINC03394779

 MMsINC code: MMs01416103
Type: Neutral
Formula: C17H19N5O
SMILES:   O=C(N1CCN(CC1)CC)\C(\C#N)=C/1\N=C(N)c2c\1cccc2
InChI:   InChI=1/C17H19N5O/c1-2-21-7-9-22(10-8-21)17(23)14(11-18)15-12-5-3-4-6-13(12)16(19)20-15/h3-6H,2,7-10H2,1H3,(H2,19,20)/b15-14-

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)=86.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -3.25302  SlogP: 0.804284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121106  Sterimol/B1: 2.32812  Sterimol/B2: 3.36045  Sterimol/B3: 5.71243
  Sterimol/B4: 6.31543  Sterimol/L: 15.4594 
 
 Surface and Volume Properties
  Accessible surface: 553.194  Positive charged surface: 378.105  Negative charged surface: 175.09  Volume: 303.5
  Hydrophobic surface: 368.001  Hydrophilic surface: 185.193
 
 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:  
   

Ions/Tautomers related molecules


MMs01416104
ENAMINE-ZINC03394779