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


ASINEX-ZINC03394486

 MMsINC code: MMs00288683
Type: Neutral
Formula: C9H14ClN3O
SMILES:   ClC(C(=O)Nc1n(ncc1)C(C)C)C
InChI:   InChI=1/C9H14ClN3O/c1-6(2)13-8(4-5-11-13)12-9(14)7(3)10/h4-7H,1-3H3,(H,12,14)/t7-/m1/s1

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)=48.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.684 g/mol  logS: -1.97519  SlogP: 2.5452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115533  Sterimol/B1: 2.53857  Sterimol/B2: 2.96107  Sterimol/B3: 4.81992
  Sterimol/B4: 6.15212  Sterimol/L: 11.9755 
 
 Surface and Volume Properties
  Accessible surface: 432.818  Positive charged surface: 255.701  Negative charged surface: 177.118  Volume: 201.75
  Hydrophobic surface: 266.391  Hydrophilic surface: 166.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.