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


PUBCHEM-ZINC05835403

 MMsINC code: MMs03407741
Type: Neutral
Formula: C5H9N3
SMILES:   NC1N(N)C=CC=C1
InChI:   InChI=1/C5H9N3/c6-5-3-1-2-4-8(5)7/h1-5H,6-7H2/t5-/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)=35.8758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.148 g/mol  logS: 0.16327  SlogP: -0.4696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246141  Sterimol/B1: 2.55782  Sterimol/B2: 3.40108  Sterimol/B3: 3.55363
  Sterimol/B4: 3.97916  Sterimol/L: 8.49577 
 
 Surface and Volume Properties
  Accessible surface: 287.67  Positive charged surface: 196.712  Negative charged surface: 90.9578  Volume: 116
  Hydrophobic surface: 152.952  Hydrophilic surface: 134.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.