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


ASINEX-ZINC00535140

 MMsINC code: MMs00138476
Type: Neutral
Formula: C18H15N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c(ncc1)cccc2)CC
InChI:   InChI=1/C18H15N5O/c1-2-13-16-15(12(9-19)17(20)24-18(16)23-22-13)11-7-8-21-14-6-4-3-5-10(11)14/h3-8,15H,2,20H2,1H3,(H,22,23)/t15-/m0/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)=81.7213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.352 g/mol  logS: -4.13845  SlogP: 2.73845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306007  Sterimol/B1: 2.24065  Sterimol/B2: 3.7399  Sterimol/B3: 5.65192
  Sterimol/B4: 8.30175  Sterimol/L: 12.8653 
 
 Surface and Volume Properties
  Accessible surface: 517.811  Positive charged surface: 320.495  Negative charged surface: 196.502  Volume: 298.25
  Hydrophobic surface: 287.003  Hydrophilic surface: 230.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.