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


PUBCHEM-ZINC05625803

 MMsINC code: MMs03328364
Type: Neutral
Formula: C12H12ClN3O
SMILES:   Clc1ccccc1CC=1C(=O)N=C(NC=1C)N
InChI:   InChI=1/C12H12ClN3O/c1-7-9(11(17)16-12(14)15-7)6-8-4-2-3-5-10(8)13/h2-5H,6H2,1H3,(H3,14,15,16,17)

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)=29.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.701 g/mol  logS: -3.49322  SlogP: 1.60097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170118  Sterimol/B1: 2.15333  Sterimol/B2: 3.14235  Sterimol/B3: 4.02342
  Sterimol/B4: 6.83498  Sterimol/L: 12.2881 
 
 Surface and Volume Properties
  Accessible surface: 424.682  Positive charged surface: 236.213  Negative charged surface: 188.469  Volume: 224
  Hydrophobic surface: 280.538  Hydrophilic surface: 144.144
 
 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.