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


CHEMSTAR-ZINC01695699

 MMsINC code: MMs01079048
Type: Neutral
Formula: C9H12N2
SMILES:   N(=C\N(C)C)/c1ccccc1
InChI:   InChI=1/C9H12N2/c1-11(2)8-10-9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+

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)=21.3437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -1.47203  SlogP: 1.908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482675  Sterimol/B1: 2.51016  Sterimol/B2: 2.51608  Sterimol/B3: 3.63734
  Sterimol/B4: 4.92533  Sterimol/L: 12.1789 
 
 Surface and Volume Properties
  Accessible surface: 370.931  Positive charged surface: 282.001  Negative charged surface: 88.9298  Volume: 165.125
  Hydrophobic surface: 355.055  Hydrophilic surface: 15.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.