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


PUBCHEM-ZINC06359361

 MMsINC code: MMs03685803
Type: Ionized
Formula: C19H20N5O-
SMILES:   O=C(Nc1ccccc1CC)C(Cc1cc(ccc1)C)c1nnn[n-]1
InChI:   InChI=1/C19H21N5O/c1-3-15-9-4-5-10-17(15)20-19(25)16(18-21-23-24-22-18)12-14-8-6-7-13(2)11-14/h4-11,16H,3,12H2,1-2H3,(H2,20,21,22,23,24,25)/p-1/t16-/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)=39.8575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -4.07667  SlogP: 2.66456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656038  Sterimol/B1: 2.41783  Sterimol/B2: 3.82042  Sterimol/B3: 3.86238
  Sterimol/B4: 7.19832  Sterimol/L: 16.7065 
 
 Surface and Volume Properties
  Accessible surface: 590.556  Positive charged surface: 307.382  Negative charged surface: 283.174  Volume: 330.75
  Hydrophobic surface: 467.978  Hydrophilic surface: 122.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:  
   
Parent related molecule:


MMs03685802
PUBCHEM-ZINC06359361