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


AURORAFEINCHEMIE-ZINC06732096

 MMsINC code: MMs00480081
Type: Neutral
Formula: C15H16N3+
SMILES:   [NH3+]CCc1c2c([nH]c1-c1ccncc1)cccc2
InChI:   InChI=1/C15H15N3/c16-8-5-13-12-3-1-2-4-14(12)18-15(13)11-6-9-17-10-7-11/h1-4,6-7,9-10,18H,5,8,16H2/p+1

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)=37.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.314 g/mol  logS: -2.51382  SlogP: 2.01427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123051  Sterimol/B1: 3.5319  Sterimol/B2: 3.59424  Sterimol/B3: 4.71695
  Sterimol/B4: 5.36051  Sterimol/L: 13.1095 
 
 Surface and Volume Properties
  Accessible surface: 475.497  Positive charged surface: 349.44  Negative charged surface: 120.774  Volume: 249.375
  Hydrophobic surface: 356.351  Hydrophilic surface: 119.146
 
 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


MMs00480082
AURORAFEINCHEMIE-ZINC06732096