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


NCID-ZINC05086253

 MMsINC code: MMs02439304
Type: Neutral
Formula: C13H16N5+
SMILES:   [nH+]1c2ncnc(NCC=3CC=CCC=3C)c2[nH]c1
InChI:   InChI=1/C13H15N5/c1-9-4-2-3-5-10(9)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-3,7-8H,4-6H2,1H3,(H2,14,15,16,17,18)/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)=6.38824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.306 g/mol  logS: -3.13303  SlogP: 1.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144269  Sterimol/B1: 2.33777  Sterimol/B2: 3.70628  Sterimol/B3: 5.31082
  Sterimol/B4: 6.05272  Sterimol/L: 14.1608 
 
 Surface and Volume Properties
  Accessible surface: 476.183  Positive charged surface: 388.111  Negative charged surface: 88.0719  Volume: 242
  Hydrophobic surface: 254.429  Hydrophilic surface: 221.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02439305
NCID-ZINC05086253