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


IBS-ZINC01468715

 MMsINC code: MMs01769917
Type: Neutral
Formula: C23H19N5O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)-c1n[nH]c(c1)C(=O)N\N=C\c1ncccc1
InChI:   InChI=1/C23H19N5O2/c29-23(28-25-15-19-10-4-5-12-24-19)22-14-21(26-27-22)18-9-6-11-20(13-18)30-16-17-7-2-1-3-8-17/h1-15H,16H2,(H,26,27)(H,28,29)/b25-15+

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)=120.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.438 g/mol  logS: -5.23535  SlogP: 4.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117499  Sterimol/B1: 2.25664  Sterimol/B2: 3.61448  Sterimol/B3: 3.66352
  Sterimol/B4: 8.04941  Sterimol/L: 24.7715 
 
 Surface and Volume Properties
  Accessible surface: 731.886  Positive charged surface: 419.682  Negative charged surface: 312.204  Volume: 379.5
  Hydrophobic surface: 556.555  Hydrophilic surface: 175.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.