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


NCID-ZINC04776357

 MMsINC code: MMs02404629
Type: Neutral
Formula: C7H7N3O
SMILES:   O=C(N=Nc1ccccc1)N
InChI:   InChI=1/C7H7N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5H,(H2,8,11)/b10-9+

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)=22.3691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.153 g/mol  logS: -1.78834  SlogP: 1.849  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.09089e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0988  Sterimol/B3: 3.45731
  Sterimol/B4: 4.36225  Sterimol/L: 11.9024 
 
 Surface and Volume Properties
  Accessible surface: 337.099  Positive charged surface: 183.608  Negative charged surface: 153.491  Volume: 139.125
  Hydrophobic surface: 211.371  Hydrophilic surface: 125.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.