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


IBS-ZINC01468347

 MMsINC code: MMs01769875
Type: Neutral
Formula: C18H13Cl3N4O
SMILES:   Clc1cc(ccc1Cl)/C(=N\NC(=O)c1[nH]nc(c1)-c1ccc(Cl)cc1)/C
InChI:   InChI=1/C18H13Cl3N4O/c1-10(12-4-7-14(20)15(21)8-12)22-25-18(26)17-9-16(23-24-17)11-2-5-13(19)6-3-11/h2-9H,1H3,(H,23,24)(H,25,26)/b22-10+

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)=96.6596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.688 g/mol  logS: -7.03132  SlogP: 5.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00146968  Sterimol/B1: 1.969  Sterimol/B2: 2.10293  Sterimol/B3: 2.51192
  Sterimol/B4: 6.53352  Sterimol/L: 22.4637 
 
 Surface and Volume Properties
  Accessible surface: 638.827  Positive charged surface: 242.449  Negative charged surface: 396.378  Volume: 344.875
  Hydrophobic surface: 522.01  Hydrophilic surface: 116.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.