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


IBS-ZINC02231101

 MMsINC code: MMs01810372
Type: Neutral
Formula: C20H18N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(=O)N1CCCC1C(O)=O)c1ccccc1
InChI:   InChI=1/C20H18N4O4/c25-18-14-9-4-5-10-15(14)21-22-24(18)17(13-7-2-1-3-8-13)19(26)23-12-6-11-16(23)20(27)28/h1-5,7-10,16-17H,6,11-12H2,(H,27,28)/t16-,17+/m1/s1

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)=118.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.388 g/mol  logS: -4.13742  SlogP: 3.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147386  Sterimol/B1: 2.52626  Sterimol/B2: 3.37587  Sterimol/B3: 4.51696
  Sterimol/B4: 10.7654  Sterimol/L: 15.4378 
 
 Surface and Volume Properties
  Accessible surface: 607.049  Positive charged surface: 345.029  Negative charged surface: 262.02  Volume: 339.75
  Hydrophobic surface: 477.683  Hydrophilic surface: 129.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01810373
IBS-ZINC02231101