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


CHEMDIV-ZINC03896492

 MMsINC code: MMs00917951
Type: Neutral
Formula: C18H14N4O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccccc1
InChI:   InChI=1/C18H14N4O/c23-15-8-6-13(7-9-15)17-18(20-14-4-2-1-3-5-14)22-11-10-19-12-16(22)21-17/h1-12,20,23H

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)=100.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.337 g/mol  logS: -3.96878  SlogP: 3.86  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987392  Sterimol/B1: 2.65449  Sterimol/B2: 3.09398  Sterimol/B3: 4.40003
  Sterimol/B4: 9.76452  Sterimol/L: 13.5708 
 
 Surface and Volume Properties
  Accessible surface: 533.491  Positive charged surface: 335.67  Negative charged surface: 197.821  Volume: 289.125
  Hydrophobic surface: 410.013  Hydrophilic surface: 123.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.