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


IFLAB-ZINC02719616

 MMsINC code: MMs02001385
Type: Tautomer
Formula: C14H15N5
SMILES:   [nH]1c2ncnc(NCCCc3ccccc3)c2nc1
InChI:   InChI=1/C14H15N5/c1-2-5-11(6-3-1)7-4-8-15-13-12-14(17-9-16-12)19-10-18-13/h1-3,5-6,9-10H,4,7-8H2,(H2,15,16,17,18,19)

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)=44.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.309 g/mol  logS: -3.6108  SlogP: 2.39757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499679  Sterimol/B1: 3.61718  Sterimol/B2: 3.61823  Sterimol/B3: 3.82027
  Sterimol/B4: 5.57094  Sterimol/L: 16.5357 
 
 Surface and Volume Properties
  Accessible surface: 506.655  Positive charged surface: 370.471  Negative charged surface: 136.184  Volume: 251.5
  Hydrophobic surface: 370.953  Hydrophilic surface: 135.702
 
 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:  
   
Parent related molecule:


MMs02001384
IFLAB-ZINC02719616