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


ASINEX-ZINC02134510

 MMsINC code: MMs00264170
Type: Neutral
Formula: C14H19N3O
SMILES:   O=C(NCCC)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H19N3O/c1-2-7-16-14(18)12(15)8-10-9-17-13-6-4-3-5-11(10)13/h3-6,9,12,17H,2,7-8,15H2,1H3,(H,16,18)/t12-/m0/s1

Download   format file 
Drug Similarity  |  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)=47.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -2.10272  SlogP: 1.56387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274114  Sterimol/B1: 2.62626  Sterimol/B2: 3.37707  Sterimol/B3: 4.19294
  Sterimol/B4: 4.33054  Sterimol/L: 16.7658 
 
 Surface and Volume Properties
  Accessible surface: 498.402  Positive charged surface: 331.259  Negative charged surface: 164.599  Volume: 254.125
  Hydrophobic surface: 350.049  Hydrophilic surface: 148.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00264171
ASINEX-ZINC02134510