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


NCID-ZINC01572479

 MMsINC code: MMs02232198
Type: Neutral
Formula: C18H12N3+
SMILES:   [n+]1(N)c2-c3c4c(-c2nc2c1cccc2)cccc4ccc3
InChI:   InChI=1/C18H12N3/c19-21-15-10-2-1-9-14(15)20-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)21/h1-10H,(H2,19,20)/q+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)=166.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.315 g/mol  logS: -5.66236  SlogP: 3.0367  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.82025e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.10952  Sterimol/B3: 3.75901
  Sterimol/B4: 5.96377  Sterimol/L: 14.0386 
 
 Surface and Volume Properties
  Accessible surface: 467.613  Positive charged surface: 243.928  Negative charged surface: 202.536  Volume: 258
  Hydrophobic surface: 385.641  Hydrophilic surface: 81.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.