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


IBS-ZINC01243389

 MMsINC code: MMs01763385
Type: Neutral
Formula: C19H17ClN4O2
SMILES:   Clc1n(nc(C)c1\C=N\NC(=O)C(O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H17ClN4O2/c1-13-16(18(20)24(23-13)15-10-6-3-7-11-15)12-21-22-19(26)17(25)14-8-4-2-5-9-14/h2-12,17,25H,1H3,(H,22,26)/b21-12+/t17-/m0/s1

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)=130.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.824 g/mol  logS: -4.84846  SlogP: 3.11332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574793  Sterimol/B1: 2.16099  Sterimol/B2: 4.02972  Sterimol/B3: 4.13859
  Sterimol/B4: 8.60444  Sterimol/L: 17.8014 
 
 Surface and Volume Properties
  Accessible surface: 625.203  Positive charged surface: 321.627  Negative charged surface: 303.576  Volume: 340.75
  Hydrophobic surface: 513.306  Hydrophilic surface: 111.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.