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


CHEMBLOCK-ZINC01409311

 MMsINC code: MMs00518335
Type: Ionized
Formula: C12H18N7+
SMILES:   [nH+]1c[nH]cc1CCNC(Nc1nc(cc(n1)C)C)=N
InChI:   InChI=1/C12H17N7/c1-8-5-9(2)18-12(17-8)19-11(13)15-4-3-10-6-14-7-16-10/h5-7H,3-4H2,1-2H3,(H,14,16)(H3,13,15,17,18,19)/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)=-34.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.325 g/mol  logS: -2.32245  SlogP: 0.41458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394843  Sterimol/B1: 2.05278  Sterimol/B2: 3.23052  Sterimol/B3: 3.7697
  Sterimol/B4: 8.18282  Sterimol/L: 16.3571 
 
 Surface and Volume Properties
  Accessible surface: 524.503  Positive charged surface: 421.734  Negative charged surface: 102.769  Volume: 256.75
  Hydrophobic surface: 298.458  Hydrophilic surface: 226.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00518333
CHEMBLOCK-ZINC01409311