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


ACDBLOCKS-ZINC03886123

 MMsINC code: MMs00001849
Type: Neutral
Formula: C12H15N3
SMILES:   [nH]1nc(cc1N)-c1cc(C)c(cc1C)C
InChI:   InChI=1/C12H15N3/c1-7-4-9(3)10(5-8(7)2)11-6-12(13)15-14-11/h4-6H,1-3H3,(H3,13,14,15)

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)=62.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -3.67  SlogP: 2.58416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417379  Sterimol/B1: 2.52878  Sterimol/B2: 3.10649  Sterimol/B3: 4.53929
  Sterimol/B4: 4.72743  Sterimol/L: 13.1505 
 
 Surface and Volume Properties
  Accessible surface: 427.618  Positive charged surface: 272.6  Negative charged surface: 155.017  Volume: 209.75
  Hydrophobic surface: 310.649  Hydrophilic surface: 116.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.