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


IFLAB-ZINC05250474

 MMsINC code: MMs02082113
Type: Neutral
Formula: C11H20N7+
SMILES:   [NH+](CCCNc1ncnc2n(nnc12)CC)(C)C
InChI:   InChI=1/C11H19N7/c1-4-18-11-9(15-16-18)10(13-8-14-11)12-6-5-7-17(2)3/h8H,4-7H2,1-3H3,(H,12,13,14)/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)=23.9623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.33 g/mol  logS: -1.22823  SlogP: -0.5459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288759  Sterimol/B1: 2.4491  Sterimol/B2: 2.89833  Sterimol/B3: 3.61258
  Sterimol/B4: 5.62547  Sterimol/L: 17.6951 
 
 Surface and Volume Properties
  Accessible surface: 522.632  Positive charged surface: 431.911  Negative charged surface: 90.7213  Volume: 252.375
  Hydrophobic surface: 308.371  Hydrophilic surface: 214.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs02082114
IFLAB-ZINC05250474