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


PUBCHEM-ZINC06385158

 MMsINC code: MMs03699391
Type: Neutral
Formula: C14H14ClN5O
SMILES:   Clc1cc2N(C)C(=O)c3cccnc3N(c2nc1N)CC
InChI:   InChI=1/C14H14ClN5O/c1-3-20-12-8(5-4-6-17-12)14(21)19(2)10-7-9(15)11(16)18-13(10)20/h4-7H,3H2,1-2H3,(H2,16,18)

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)=102.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.753 g/mol  logS: -2.55453  SlogP: 2.4602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387491  Sterimol/B1: 2.46121  Sterimol/B2: 3.7961  Sterimol/B3: 5.76117
  Sterimol/B4: 6.85478  Sterimol/L: 12.8933 
 
 Surface and Volume Properties
  Accessible surface: 494.023  Positive charged surface: 314.256  Negative charged surface: 179.767  Volume: 267.625
  Hydrophobic surface: 349.072  Hydrophilic surface: 144.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.