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


PUBCHEM-ZINC00291787

 MMsINC code: MMs02650854
Type: Neutral
Formula: C18H12N4O
SMILES:   o1c(ccc1-c1[nH]c2c(n1)cccc2)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H12N4O/c1-2-6-12-11(5-1)19-17(20-12)15-9-10-16(23-15)18-21-13-7-3-4-8-14(13)22-18/h1-10H,(H,19,20)(H,21,22)

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)=40.1844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.321 g/mol  logS: -7.13185  SlogP: 4.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.21029e-07  Sterimol/B1: 2.09783  Sterimol/B2: 2.0984  Sterimol/B3: 2.83715
  Sterimol/B4: 6.16691  Sterimol/L: 18.9891 
 
 Surface and Volume Properties
  Accessible surface: 557.801  Positive charged surface: 317.984  Negative charged surface: 239.818  Volume: 284.625
  Hydrophobic surface: 466.234  Hydrophilic surface: 91.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.