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


ACROSORGANICS-ZINC00159537

 MMsINC code: MMs00005885
Type: Neutral
Formula: C6H9N3O
SMILES:   O=C(n1nc(cc1C)C)N
InChI:   InChI=1/C6H9N3O/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10)

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)=41.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.158 g/mol  logS: -0.67623  SlogP: 0.42674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368386  Sterimol/B1: 2.51214  Sterimol/B2: 2.51351  Sterimol/B3: 3.59887
  Sterimol/B4: 5.02135  Sterimol/L: 9.65778 
 
 Surface and Volume Properties
  Accessible surface: 324.03  Positive charged surface: 207.927  Negative charged surface: 116.103  Volume: 132.5
  Hydrophobic surface: 200.237  Hydrophilic surface: 123.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.