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


PUBCHEM-ZINC01856505

 MMsINC code: MMs02828299
Type: Neutral
Formula: C11H10N2
SMILES:   [nH]1ccnc1C12C3C4C1C1C2C3C14
InChI:   InChI=1/C11H10N2/c1-2-13-10(12-1)11-7-4-3-5(7)9(11)6(3)8(4)11/h1-9H,(H,12,13)/t3-,4+,5-,6+,7+,8-,9+,11+

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)=79.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.215 g/mol  logS: -2.13738  SlogP: 1.0289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157376  Sterimol/B1: 3.24379  Sterimol/B2: 3.68311  Sterimol/B3: 3.68659
  Sterimol/B4: 4.18908  Sterimol/L: 11.2319 
 
 Surface and Volume Properties
  Accessible surface: 363.145  Positive charged surface: 105.617  Negative charged surface: 42.7369  Volume: 168.125
  Hydrophobic surface: 300.349  Hydrophilic surface: 62.796
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.