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


PUBCHEM-ZINC05962951

 MMsINC code: MMs03463273
Type: Ionized
Formula: C15H21N6O+
SMILES:   OC(Cn1c2ncnc(-n3cccc3)c2nc1)C[NH2+]C(C)C
InChI:   InChI=1/C15H20N6O/c1-11(2)16-7-12(22)8-21-10-19-13-14(17-9-18-15(13)21)20-5-3-4-6-20/h3-6,9-12,16,22H,7-8H2,1-2H3/p+1/t12-/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)=41.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.374 g/mol  logS: -2.03273  SlogP: 0.2161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397913  Sterimol/B1: 2.53905  Sterimol/B2: 3.50892  Sterimol/B3: 4.55701
  Sterimol/B4: 5.83003  Sterimol/L: 18.1995 
 
 Surface and Volume Properties
  Accessible surface: 563.707  Positive charged surface: 409.407  Negative charged surface: 154.3  Volume: 299.375
  Hydrophobic surface: 382.554  Hydrophilic surface: 181.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03463272
PUBCHEM-ZINC05962951