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


PUBCHEM-ZINC06123769

 MMsINC code: MMs03549337
Type: Neutral
Formula: C12H14N6O
SMILES:   o1nc(/C(=N/N=C/c2ccc(cc2)CC)/N)c(n1)N
InChI:   InChI=1/C12H14N6O/c1-2-8-3-5-9(6-4-8)7-15-16-11(13)10-12(14)18-19-17-10/h3-7H,2H2,1H3,(H2,13,16)(H2,14,18)/b15-7+

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)=81.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.285 g/mol  logS: -3.55228  SlogP: 0.95357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164907  Sterimol/B1: 2.02814  Sterimol/B2: 3.44473  Sterimol/B3: 3.9441
  Sterimol/B4: 4.44159  Sterimol/L: 17.0938 
 
 Surface and Volume Properties
  Accessible surface: 493.811  Positive charged surface: 319.359  Negative charged surface: 174.452  Volume: 242.25
  Hydrophobic surface: 230.044  Hydrophilic surface: 263.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.