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


ASINEX-ZINC04502243

 MMsINC code: MMs00344037
Type: Ionized
Formula: C17H17N4O3-
SMILES:   O=C(Nc1nn(c2nc3cc(ccc3cc12)C)CC)CCC(=O)[O-]
InChI:   InChI=1/C17H18N4O3/c1-3-21-17-12(9-11-5-4-10(2)8-13(11)18-17)16(20-21)19-14(22)6-7-15(23)24/h4-5,8-9H,3,6-7H2,1-2H3,(H,23,24)(H,19,20,22)/p-1

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)=37.9874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.348 g/mol  logS: -4.72182  SlogP: 1.64782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188473  Sterimol/B1: 2.1093  Sterimol/B2: 2.53183  Sterimol/B3: 3.43498
  Sterimol/B4: 9.1776  Sterimol/L: 18.4978 
 
 Surface and Volume Properties
  Accessible surface: 595.491  Positive charged surface: 360.661  Negative charged surface: 223.197  Volume: 302.75
  Hydrophobic surface: 397.27  Hydrophilic surface: 198.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00344036
ASINEX-ZINC04502243