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


AURORAFEINCHEMIE-ZINC06732098

 MMsINC code: MMs00480084
Type: Tautomer
Formula: C15H15N3
SMILES:   [nH]1c2c(cccc2)c(CCN)c1-c1ncccc1
InChI:   InChI=1/C15H15N3/c16-9-8-12-11-5-1-2-6-13(11)18-15(12)14-7-3-4-10-17-14/h1-7,10,18H,8-9,16H2

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)=47.7378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.306 g/mol  logS: -2.50701  SlogP: 2.73107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592702  Sterimol/B1: 2.77923  Sterimol/B2: 3.06873  Sterimol/B3: 4.63332
  Sterimol/B4: 5.82064  Sterimol/L: 13.7363 
 
 Surface and Volume Properties
  Accessible surface: 473.557  Positive charged surface: 306.255  Negative charged surface: 162.307  Volume: 243
  Hydrophobic surface: 377.772  Hydrophilic surface: 95.785
 
 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:


MMs00480083
AURORAFEINCHEMIE-ZINC06732098