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


ASINEX-ZINC00804272

 MMsINC code: MMs00171752
Type: Neutral
Formula: C10H13N3O
SMILES:   OC(C)c1nc2cc(N)ccc2n1C
InChI:   InChI=1/C10H13N3O/c1-6(14)10-12-8-5-7(11)3-4-9(8)13(10)2/h3-6,14H,11H2,1-2H3/t6-/m0/s1

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)=38.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.34952  SlogP: 1.6635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575386  Sterimol/B1: 2.27587  Sterimol/B2: 2.90987  Sterimol/B3: 4.14627
  Sterimol/B4: 5.43425  Sterimol/L: 12.4813 
 
 Surface and Volume Properties
  Accessible surface: 399.593  Positive charged surface: 276.842  Negative charged surface: 122.75  Volume: 189.625
  Hydrophobic surface: 246.905  Hydrophilic surface: 152.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.