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


NCID-ZINC00330446

 MMsINC code: MMs02214036
Type: Neutral
Formula: C5H7ClN4
SMILES:   Clc1nc(nc(NC)c1)N
InChI:   InChI=1/C5H7ClN4/c1-8-4-2-3(6)9-5(7)10-4/h2H,1H3,(H3,7,8,9,10)

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)=-33.2106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.592 g/mol  logS: -1.76363  SlogP: 0.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175679  Sterimol/B1: 2.3746  Sterimol/B2: 2.3754  Sterimol/B3: 2.9752
  Sterimol/B4: 5.8827  Sterimol/L: 10.4149 
 
 Surface and Volume Properties
  Accessible surface: 331.769  Positive charged surface: 209.853  Negative charged surface: 121.916  Volume: 137.75
  Hydrophobic surface: 176  Hydrophilic surface: 155.769
 
 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.