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


PUBCHEM-ZINC05818175

 MMsINC code: MMs03397370
Type: Neutral
Formula: C12H14N4O
SMILES:   Oc1n[nH]c(C)c1N=Nc1cc(cc(c1)C)C
InChI:   InChI=1/C12H14N4O/c1-7-4-8(2)6-10(5-7)14-15-11-9(3)13-16-12(11)17/h4-6H,1-3H3,(H2,13,16,17)/b15-14+

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)=53.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.271 g/mol  logS: -2.92426  SlogP: 3.45596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151313  Sterimol/B1: 1.99333  Sterimol/B2: 2.39834  Sterimol/B3: 2.56371
  Sterimol/B4: 7.60739  Sterimol/L: 13.8473 
 
 Surface and Volume Properties
  Accessible surface: 473.769  Positive charged surface: 291.274  Negative charged surface: 182.495  Volume: 225.875
  Hydrophobic surface: 347.4  Hydrophilic surface: 126.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03397371
PUBCHEM-ZINC05818175