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


PUBCHEM-ZINC03902299

 MMsINC code: MMs03083849
Type: Neutral
Formula: C16H16N4O2
SMILES:   O(C)c1ccc(OC)cc1\C=N\Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H16N4O2/c1-21-12-7-8-15(22-2)11(9-12)10-17-20-16-18-13-5-3-4-6-14(13)19-16/h3-10H,1-2H3,(H2,18,19,20)/b17-10+

Download   format file 
Drug Similarity  |  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)=88.4578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -4.12911  SlogP: 3.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00403893  Sterimol/B1: 2.37456  Sterimol/B2: 2.3777  Sterimol/B3: 3.79417
  Sterimol/B4: 4.99079  Sterimol/L: 18.8188 
 
 Surface and Volume Properties
  Accessible surface: 556.095  Positive charged surface: 401.441  Negative charged surface: 154.653  Volume: 285.125
  Hydrophobic surface: 446.288  Hydrophilic surface: 109.807
 
 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


MMs03083850
PUBCHEM-ZINC03902299