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


CHEMBRIDGE-ZINC00468400

 MMsINC code: MMs00625807
Type: Ionized
Formula: C17H21N6O+
SMILES:   O(C)c1ccc(-n2ncc3c2ncnc3N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C17H20N6O/c1-21-7-9-22(10-8-21)16-15-11-20-23(17(15)19-12-18-16)13-3-5-14(24-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3/p+1

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)=106.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.396 g/mol  logS: -3.36422  SlogP: 0.1588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236174  Sterimol/B1: 2.41232  Sterimol/B2: 3.27748  Sterimol/B3: 4.46694
  Sterimol/B4: 6.26502  Sterimol/L: 19.4801 
 
 Surface and Volume Properties
  Accessible surface: 575.595  Positive charged surface: 469.557  Negative charged surface: 100.905  Volume: 319.375
  Hydrophobic surface: 449.892  Hydrophilic surface: 125.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00625806
CHEMBRIDGE-ZINC00468400