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


PUBCHEM-ZINC04088478

 MMsINC code: MMs03089224
Type: Neutral
Formula: C7H9N3O
SMILES:   O\N=C(\N)/c1ccccc1N
InChI:   InChI=1/C7H9N3O/c8-6-4-2-1-3-5(6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)

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)=53.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.169 g/mol  logS: -1.1731  SlogP: 0.3633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00117309  Sterimol/B1: 2.097  Sterimol/B2: 2.15953  Sterimol/B3: 2.63558
  Sterimol/B4: 5.55702  Sterimol/L: 10.761 
 
 Surface and Volume Properties
  Accessible surface: 332.405  Positive charged surface: 208.616  Negative charged surface: 123.789  Volume: 143.125
  Hydrophobic surface: 161.279  Hydrophilic surface: 171.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.