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


VITASM-ZINC04550751

 MMsINC code: MMs03952689
Type: Neutral
Formula: C14H16N4O2
SMILES:   Oc1ccc(cc1)/C(=N\NC(=O)c1[nH]nc(c1)C)/CC
InChI:   InChI=1/C14H16N4O2/c1-3-12(10-4-6-11(19)7-5-10)16-18-14(20)13-8-9(2)15-17-13/h4-8,19H,3H2,1-2H3,(H,15,17)(H,18,20)/b16-12+

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)=72.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.308 g/mol  logS: -2.58648  SlogP: 1.96782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017479  Sterimol/B1: 2.08565  Sterimol/B2: 2.5385  Sterimol/B3: 3.40937
  Sterimol/B4: 7.04193  Sterimol/L: 17.486 
 
 Surface and Volume Properties
  Accessible surface: 523.586  Positive charged surface: 303.396  Negative charged surface: 220.19  Volume: 260.375
  Hydrophobic surface: 340.947  Hydrophilic surface: 182.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.