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


CHEMDIV-ZINC00213843

 MMsINC code: MMs00841267
Type: Neutral
Formula: C11H16N5+
SMILES:   [nH+]1c2ncnc(N3CC(CCC3)C)c2[nH]c1
InChI:   InChI=1/C11H15N5/c1-8-3-2-4-16(5-8)11-9-10(13-6-12-9)14-7-15-11/h6-8H,2-5H2,1H3,(H,12,13,14,15)/p+1/t8-/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)=21.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.284 g/mol  logS: -2.64214  SlogP: 1.0083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715183  Sterimol/B1: 2.91908  Sterimol/B2: 3.69255  Sterimol/B3: 3.98095
  Sterimol/B4: 5.49661  Sterimol/L: 12.843 
 
 Surface and Volume Properties
  Accessible surface: 429.013  Positive charged surface: 369.309  Negative charged surface: 59.7038  Volume: 215.25
  Hydrophobic surface: 240.453  Hydrophilic surface: 188.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules


MMs00841268
CHEMDIV-ZINC00213843