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


NCID-ZINC04707657

 MMsINC code: MMs02395603
Type: Neutral
Formula: C14H16N5+
SMILES:   [NH2+]=C(N\N=C(\c1ccc(N)cc1)/c1ccccc1)N
InChI:   InChI=1/C14H15N5/c15-12-8-6-11(7-9-12)13(18-19-14(16)17)10-4-2-1-3-5-10/h1-9H,15H2,(H4,16,17,19)/p+1/b18-13+

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)=19.1405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.317 g/mol  logS: -3.68141  SlogP: -0.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870259  Sterimol/B1: 3.34687  Sterimol/B2: 3.37335  Sterimol/B3: 3.6405
  Sterimol/B4: 8.59794  Sterimol/L: 13.4995 
 
 Surface and Volume Properties
  Accessible surface: 500.691  Positive charged surface: 342.001  Negative charged surface: 158.69  Volume: 255.375
  Hydrophobic surface: 292.624  Hydrophilic surface: 208.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules


MMs02395604
NCID-ZINC04707657