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


NCID-ZINC01607066

 MMsINC code: MMs02258896
Type: Neutral
Formula: C10H17ClN7+
SMILES:   Clc1nc(nc(n1)NC(=[N+](C)C)N(C)C)N1CC1
InChI:   InChI=1/C10H16ClN7/c1-16(2)10(17(3)4)15-8-12-7(11)13-9(14-8)18-5-6-18/h5-6H2,1-4H3/p+1

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)=21.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.748 g/mol  logS: -2.96767  SlogP: -0.0534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756821  Sterimol/B1: 2.24606  Sterimol/B2: 3.54348  Sterimol/B3: 4.71208
  Sterimol/B4: 6.2166  Sterimol/L: 14.0362 
 
 Surface and Volume Properties
  Accessible surface: 485.635  Positive charged surface: 344.913  Negative charged surface: 140.722  Volume: 253.625
  Hydrophobic surface: 418.19  Hydrophilic surface: 67.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.