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


NCID-ZINC05103422

 MMsINC code: MMs02439820
Type: Neutral
Formula: C11H17N3
SMILES:   [N+](=NCCC=1C2CC(CC=1)C2(C)C)=[N-]
InChI:   InChI=1/C11H17N3/c1-11(2)9-4-3-8(10(11)7-9)5-6-13-14-12/h3,9-10H,4-7H2,1-2H3/t9-,10-/m1/s1

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)=63.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.278 g/mol  logS: -3.16763  SlogP: 3.6792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207261  Sterimol/B1: 2.29909  Sterimol/B2: 3.72281  Sterimol/B3: 3.91702
  Sterimol/B4: 5.37156  Sterimol/L: 13.4058 
 
 Surface and Volume Properties
  Accessible surface: 412.642  Positive charged surface: 205.229  Negative charged surface: 137.734  Volume: 202.125
  Hydrophobic surface: 277.333  Hydrophilic surface: 135.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.