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


ACDBLOCKS-ZINC01683339

 MMsINC code: MMs00000384
Type: Tautomer
Formula: C15H15N3
SMILES:   [nH]1c2c(cccc2)c(CCN)c1-c1cccnc1
InChI:   InChI=1/C15H15N3/c16-8-7-13-12-5-1-2-6-14(12)18-15(13)11-4-3-9-17-10-11/h1-6,9-10,18H,7-8,16H2

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)=55.5279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.306 g/mol  logS: -2.53821  SlogP: 2.73107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846522  Sterimol/B1: 3.09557  Sterimol/B2: 3.33298  Sterimol/B3: 4.68167
  Sterimol/B4: 5.59823  Sterimol/L: 13.7564 
 
 Surface and Volume Properties
  Accessible surface: 468  Positive charged surface: 314.008  Negative charged surface: 148.996  Volume: 243.75
  Hydrophobic surface: 363.766  Hydrophilic surface: 104.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00000383
ACDBLOCKS-ZINC01683339