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


NCID-ZINC01562323

MMsINC code: MMs02224310

Type: Neutral
Formula: C7H9N5O
SMILES:   O=C1NC(=Nc2n(ncc12)C)NC
InChI:   InChI=1/C7H9N5O/c1-8-7-10-5-4(6(13)11-7)3-9-12(5)2/h3H,1-2H3,(H2,8,10,11,13)

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)=-4.52723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -0.67398  SlogP: -0.2704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267463  Sterimol/B1: 2.37482  Sterimol/B2: 2.51271  Sterimol/B3: 2.97864
  Sterimol/B4: 6.4561  Sterimol/L: 10.6518 
 
 Surface and Volume Properties
  Accessible surface: 362.643  Positive charged surface: 287.207  Negative charged surface: 75.4352  Volume: 159.875
  Hydrophobic surface: 231.781  Hydrophilic surface: 130.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.