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


KEYORGANICS-ZINC01390317

 MMsINC code: MMs02099224
Type: Neutral
Formula: C13H13N3O3
SMILES:   O1c2cc(OC(C)c3nc(ncc3)N)ccc2OC1
InChI:   InChI=1/C13H13N3O3/c1-8(10-4-5-15-13(14)16-10)19-9-2-3-11-12(6-9)18-7-17-11/h2-6,8H,7H2,1H3,(H2,14,15,16)/t8-/m1/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)=41.6723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.265 g/mol  logS: -2.86387  SlogP: 2.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090979  Sterimol/B1: 2.02167  Sterimol/B2: 2.89957  Sterimol/B3: 4.87206
  Sterimol/B4: 5.80151  Sterimol/L: 15.1991 
 
 Surface and Volume Properties
  Accessible surface: 488.449  Positive charged surface: 341.576  Negative charged surface: 146.873  Volume: 236.125
  Hydrophobic surface: 302.903  Hydrophilic surface: 185.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.