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


ASINEX-ZINC04006027

 MMsINC code: MMs00295650
Type: Neutral
Formula: C9H9N5O
SMILES:   Oc1ccccc1-c1nc(nc(n1)N)N
InChI:   InChI=1/C9H9N5O/c10-8-12-7(13-9(11)14-8)5-3-1-2-4-6(5)15/h1-4,15H,(H4,10,11,12,13,14)

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)=-36.5389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.205 g/mol  logS: -3.41915  SlogP: 0.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0036442  Sterimol/B1: 2.11853  Sterimol/B2: 2.16489  Sterimol/B3: 3.15993
  Sterimol/B4: 5.82188  Sterimol/L: 11.8311 
 
 Surface and Volume Properties
  Accessible surface: 394.23  Positive charged surface: 259.494  Negative charged surface: 129.2  Volume: 181.25
  Hydrophobic surface: 166.094  Hydrophilic surface: 228.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.