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


ASINEX-ZINC00411460

 MMsINC code: MMs00129046
Type: Neutral
Formula: C17H17N5O
SMILES:   O=C(Nc1cccc(C)c1C)Cn1nc(nn1)-c1ccccc1
InChI:   InChI=1/C17H17N5O/c1-12-7-6-10-15(13(12)2)18-16(23)11-22-20-17(19-21-22)14-8-4-3-5-9-14/h3-10H,11H2,1-2H3,(H,18,23)

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)=89.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.357 g/mol  logS: -4.54595  SlogP: 2.86204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734873  Sterimol/B1: 3.4082  Sterimol/B2: 4.26497  Sterimol/B3: 4.5067
  Sterimol/B4: 5.45983  Sterimol/L: 18.0678 
 
 Surface and Volume Properties
  Accessible surface: 567.642  Positive charged surface: 321.463  Negative charged surface: 246.179  Volume: 296.75
  Hydrophobic surface: 475.522  Hydrophilic surface: 92.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.