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


IBS-ZINC02425281

 MMsINC code: MMs01859884
Type: Neutral
Formula: C19H20ClN5O4
SMILES:   Clc1cc(NC(=O)CCC(=O)Nc2nc3N(C)C(=O)N(c3cc2)C)c(OC)cc1
InChI:   InChI=1/C19H20ClN5O4/c1-24-13-5-7-15(23-18(13)25(2)19(24)28)22-17(27)9-8-16(26)21-12-10-11(20)4-6-14(12)29-3/h4-7,10H,8-9H2,1-3H3,(H,21,26)(H,22,23,27)

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)=75.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.853 g/mol  logS: -3.50598  SlogP: 3.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114504  Sterimol/B1: 3.0393  Sterimol/B2: 3.16787  Sterimol/B3: 5.45722
  Sterimol/B4: 5.46672  Sterimol/L: 20.7853 
 
 Surface and Volume Properties
  Accessible surface: 695.876  Positive charged surface: 481.619  Negative charged surface: 214.257  Volume: 368.125
  Hydrophobic surface: 549.557  Hydrophilic surface: 146.319
 
 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.