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


PUBCHEM-ZINC03874834

 MMsINC code: MMs03082589
Type: Neutral
Formula: C11H16N5-
SMILES:   n1c2CC3C(N([NH-])CCC3)Cc2cnc1N
InChI:   InChI=1/C11H16N5/c12-11-14-6-8-5-10-7(4-9(8)15-11)2-1-3-16(10)13/h6-7,10,13H,1-5H2,(H2,12,14,15)/q-1/t7-,10-/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)=13.7312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.284 g/mol  logS: -1.38215  SlogP: 0.43584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527767  Sterimol/B1: 2.78316  Sterimol/B2: 2.859  Sterimol/B3: 3.0608
  Sterimol/B4: 5.85786  Sterimol/L: 13.1172 
 
 Surface and Volume Properties
  Accessible surface: 415.107  Positive charged surface: 330.927  Negative charged surface: 84.18  Volume: 210.875
  Hydrophobic surface: 259.738  Hydrophilic surface: 155.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 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.