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


PUBCHEM-ZINC05162365

 MMsINC code: MMs03217850
Type: Ionized
Formula: C17H22N7O2+
SMILES:   O(CCNC(=O)C([NH3+])Cc1ccccc1)Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C17H21N7O2/c18-13(8-12-4-2-1-3-5-12)17(25)20-6-7-26-11-24-10-23-14-15(19)21-9-22-16(14)24/h1-5,9-10,13H,6-8,11,18H2,(H,20,25)(H2,19,21,22)/p+1/t13-/m1/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)=52.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.41 g/mol  logS: -2.91514  SlogP: -0.38163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708919  Sterimol/B1: 2.33411  Sterimol/B2: 3.68041  Sterimol/B3: 4.34912
  Sterimol/B4: 8.75215  Sterimol/L: 17.8176 
 
 Surface and Volume Properties
  Accessible surface: 658.846  Positive charged surface: 495.375  Negative charged surface: 163.471  Volume: 341.5
  Hydrophobic surface: 397.102  Hydrophilic surface: 261.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs03217849
PUBCHEM-ZINC05162365