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


ACROSORGANICS-ZINC00157475

 MMsINC code: MMs00005682
Type: Tautomer
Formula: C10H10N2
SMILES:   n1c2c(cccc2)c(N)cc1C
InChI:   InChI=1/C10H10N2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-6H,1H3,(H2,11,12)

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)=49.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.204 g/mol  logS: -2.00769  SlogP: 2.12542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127048  Sterimol/B1: 2.09817  Sterimol/B2: 2.51206  Sterimol/B3: 3.3732
  Sterimol/B4: 5.71715  Sterimol/L: 10.966 
 
 Surface and Volume Properties
  Accessible surface: 353.773  Positive charged surface: 215.262  Negative charged surface: 132.919  Volume: 163
  Hydrophobic surface: 283.426  Hydrophilic surface: 70.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00005681
ACROSORGANICS-ZINC00157475