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


TIMTEC-ZINC01067685

 MMsINC code: MMs03946852
Type: Neutral
Formula: C20H17ClN5O3+
SMILES:   Clc1ccc(cc1)-c1n(c2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1)Cc1oc
cc1
InChI:   InChI=1/C20H16ClN5O3/c1-23-17-16(18(27)24(2)20(23)28)26-11-15(12-5-7-13(21)8-6-12)25(19(26)22-17)10-14-4-3-9-29-14/h3-9,11H,10H2,1-2H3/p+1

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)=70.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.841 g/mol  logS: -5.99977  SlogP: 3.4248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841627  Sterimol/B1: 2.76212  Sterimol/B2: 3.74096  Sterimol/B3: 4.71298
  Sterimol/B4: 7.1306  Sterimol/L: 16.8274 
 
 Surface and Volume Properties
  Accessible surface: 636.057  Positive charged surface: 392.802  Negative charged surface: 243.255  Volume: 358.625
  Hydrophobic surface: 497.719  Hydrophilic surface: 138.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.