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


PUBCHEM-ZINC01094326

 MMsINC code: MMs02768559
Type: Neutral
Formula: C13H14ClN5
SMILES:   Clc1ncc(cc1)CNC(NC(C)C)=C(C#N)C#N
InChI:   InChI=1/C13H14ClN5/c1-9(2)19-13(11(5-15)6-16)18-8-10-3-4-12(14)17-7-10/h3-4,7,9,18-19H,8H2,1-2H3

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)=45.8045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.743 g/mol  logS: -2.72581  SlogP: 2.34777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901576  Sterimol/B1: 2.08775  Sterimol/B2: 3.21842  Sterimol/B3: 3.76874
  Sterimol/B4: 8.41396  Sterimol/L: 14.8339 
 
 Surface and Volume Properties
  Accessible surface: 511.767  Positive charged surface: 269.184  Negative charged surface: 242.583  Volume: 263.75
  Hydrophobic surface: 296.532  Hydrophilic surface: 215.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.