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


ENAMINE-ZINC00493141

 MMsINC code: MMs01231541
Type: Tautomer
Formula: C16H15N4+
SMILES:   [nH+]1c(cn(\N=C/c2ccccc2)c1N)-c1ccccc1
InChI:   InChI=1/C16H14N4/c17-16-19-15(14-9-5-2-6-10-14)12-20(16)18-11-13-7-3-1-4-8-13/h1-12H,(H2,17,19)/p+1/b18-11-

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)=55.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.324 g/mol  logS: -4.58366  SlogP: 2.4336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187989  Sterimol/B1: 2.50693  Sterimol/B2: 3.07807  Sterimol/B3: 4.95494
  Sterimol/B4: 8.43454  Sterimol/L: 12.5225 
 
 Surface and Volume Properties
  Accessible surface: 511.704  Positive charged surface: 327.377  Negative charged surface: 184.326  Volume: 267.625
  Hydrophobic surface: 382.195  Hydrophilic surface: 129.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01231540
ENAMINE-ZINC00493141