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


PUBCHEM-ZINC05442020

 MMsINC code: MMs03269929
Type: Neutral
Formula: C12H18ClN5
SMILES:   Clc1ccc(\N=C(/N=C(\N(C(C)C)C)/N)\N)cc1
InChI:   InChI=1/C12H18ClN5/c1-8(2)18(3)12(15)17-11(14)16-10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H4,14,15,16,17)

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)=-2.23664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.764 g/mol  logS: -3.34096  SlogP: 1.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808912  Sterimol/B1: 2.20826  Sterimol/B2: 3.97749  Sterimol/B3: 4.00755
  Sterimol/B4: 4.66881  Sterimol/L: 15.8958 
 
 Surface and Volume Properties
  Accessible surface: 513.798  Positive charged surface: 332.191  Negative charged surface: 181.607  Volume: 256.5
  Hydrophobic surface: 368.171  Hydrophilic surface: 145.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.