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


ASINEX-ZINC00311059

 MMsINC code: MMs00116076
Type: Neutral
Formula: C9H9N5O
SMILES:   O=C(Nc1nc([nH]n1)-c1ccncc1)C
InChI:   InChI=1/C9H9N5O/c1-6(15)11-9-12-8(13-14-9)7-2-4-10-5-3-7/h2-5H,1H3,(H2,11,12,13,14,15)

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)=21.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.205 g/mol  logS: -2.22209  SlogP: 0.8251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0052279  Sterimol/B1: 2.37452  Sterimol/B2: 2.37559  Sterimol/B3: 3.75421
  Sterimol/B4: 4.07249  Sterimol/L: 14.1319 
 
 Surface and Volume Properties
  Accessible surface: 402.083  Positive charged surface: 276.242  Negative charged surface: 125.841  Volume: 188.75
  Hydrophobic surface: 260.543  Hydrophilic surface: 141.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.