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


NCID-ZINC04353383

 MMsINC code: MMs02383751
Type: Neutral
Formula: C9H13N5
SMILES:   [nH]1ncc2c1ncnc2NCCCC
InChI:   InChI=1/C9H13N5/c1-2-3-4-10-8-7-5-13-14-9(7)12-6-11-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)

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)=21.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -2.48688  SlogP: 1.5649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212554  Sterimol/B1: 2.37525  Sterimol/B2: 2.37679  Sterimol/B3: 3.72022
  Sterimol/B4: 5.18349  Sterimol/L: 14.2127 
 
 Surface and Volume Properties
  Accessible surface: 412.301  Positive charged surface: 322.775  Negative charged surface: 83.5237  Volume: 189
  Hydrophobic surface: 244.935  Hydrophilic surface: 167.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.