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


ENAMINE-ZINC03393981

 MMsINC code: MMs01415496
Type: Ionized
Formula: C12H16N3O+
SMILES:   o1c(nnc1C[NH2+]C(C)C)-c1ccccc1
InChI:   InChI=1/C12H15N3O/c1-9(2)13-8-11-14-15-12(16-11)10-6-4-3-5-7-10/h3-7,9,13H,8H2,1-2H3/p+1

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)=32.1751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.28 g/mol  logS: -3.55426  SlogP: 1.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221596  Sterimol/B1: 2.51918  Sterimol/B2: 2.83467  Sterimol/B3: 3.5039
  Sterimol/B4: 4.84628  Sterimol/L: 16.1113 
 
 Surface and Volume Properties
  Accessible surface: 466.858  Positive charged surface: 296.103  Negative charged surface: 170.755  Volume: 226.875
  Hydrophobic surface: 339.518  Hydrophilic surface: 127.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01415495
ENAMINE-ZINC03393981