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


PUBCHEM-ZINC02003536

MMsINC code: MMs02844932

Type: Neutral
Formula: C11H15N3
SMILES:   [nH]1cc(c2c1cccc2)CC(N)CN
InChI:   InChI=1/C11H15N3/c12-6-9(13)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,12-13H2/t9-/m1/s1

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)=38.7775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.262 g/mol  logS: -1.09253  SlogP: 0.99637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841079  Sterimol/B1: 2.55089  Sterimol/B2: 3.16978  Sterimol/B3: 3.18032
  Sterimol/B4: 6.38458  Sterimol/L: 12.6698 
 
 Surface and Volume Properties
  Accessible surface: 411.933  Positive charged surface: 287.106  Negative charged surface: 120.396  Volume: 199.75
  Hydrophobic surface: 260.818  Hydrophilic surface: 151.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02844933
PUBCHEM-ZINC02003536