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


PUBCHEM-ZINC01849144

 MMsINC code: MMs02825116
Type: Neutral
Formula: C10H10N2O
SMILES:   O=C1N(C=Nc2c1cccc2)CC
InChI:   InChI=1/C10H10N2O/c1-2-12-7-11-9-6-4-3-5-8(9)10(12)13/h3-7H,2H2,1H3

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)=17.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -2.30895  SlogP: 1.8221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499756  Sterimol/B1: 2.05701  Sterimol/B2: 3.424  Sterimol/B3: 3.65646
  Sterimol/B4: 4.11936  Sterimol/L: 12.0897 
 
 Surface and Volume Properties
  Accessible surface: 361.553  Positive charged surface: 230.359  Negative charged surface: 131.194  Volume: 171
  Hydrophobic surface: 275.601  Hydrophilic surface: 85.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.