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


IBS-ZINC04786412

 MMsINC code: MMs01893745
Type: Neutral
Formula: C20H16N4O3
SMILES:   O=C\1N(CCc2ccccc2)C(=O)NC(=O)/C/1=C\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H16N4O3/c25-18-14(12-17-21-15-8-4-5-9-16(15)22-17)19(26)24(20(27)23-18)11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,21,22)(H,23,25,27)/b14-12-

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)=31.2963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.373 g/mol  logS: -4.786  SlogP: 2.26737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364774  Sterimol/B1: 2.64206  Sterimol/B2: 3.02929  Sterimol/B3: 3.58478
  Sterimol/B4: 9.53822  Sterimol/L: 15.7172 
 
 Surface and Volume Properties
  Accessible surface: 597.04  Positive charged surface: 342.042  Negative charged surface: 254.998  Volume: 329.5
  Hydrophobic surface: 435.74  Hydrophilic surface: 161.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.