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


IBS-ZINC04815017

MMsINC code: MMs01897849

Type: Neutral
Formula: C18H16ClN5O2
SMILES:   Clc1ccc(OCC(=O)\N=C(/Nc2nc(c3c(n2)cccc3)C)\N)cc1
InChI:   InChI=1/C18H16ClN5O2/c1-11-14-4-2-3-5-15(14)22-18(21-11)24-17(20)23-16(25)10-26-13-8-6-12(19)7-9-13/h2-9H,10H2,1H3,(H3,20,21,22,23,24,25)

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)=59.2105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.812 g/mol  logS: -6.25994  SlogP: 2.92382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00692305  Sterimol/B1: 2.52814  Sterimol/B2: 2.65319  Sterimol/B3: 5.88411
  Sterimol/B4: 6.12487  Sterimol/L: 17.8357 
 
 Surface and Volume Properties
  Accessible surface: 609.537  Positive charged surface: 334.858  Negative charged surface: 269.411  Volume: 329.375
  Hydrophobic surface: 448.071  Hydrophilic surface: 161.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.