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


PUBCHEM-ZINC05665112

 MMsINC code: MMs03339846
Type: Neutral
Formula: C15H21ClN5O2+
SMILES:   Cl\C(=C/CN1C2=C(NC1=[N+]1CCCC1)N(C)C(=O)N(C)C2=O)\C
InChI:   InChI=1/C15H20ClN5O2/c1-10(16)6-9-21-11-12(17-14(21)20-7-4-5-8-20)18(2)15(23)19(3)13(11)22/h6H,4-5,7-9H2,1-3H3/p+1/b10-6+

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)=36.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.819 g/mol  logS: -2.5388  SlogP: 0.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662137  Sterimol/B1: 2.48204  Sterimol/B2: 2.92793  Sterimol/B3: 4.67018
  Sterimol/B4: 9.79906  Sterimol/L: 13.9297 
 
 Surface and Volume Properties
  Accessible surface: 555.976  Positive charged surface: 410.054  Negative charged surface: 145.922  Volume: 308.25
  Hydrophobic surface: 456.03  Hydrophilic surface: 99.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.