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


PUBCHEM-ZINC02008556

 MMsINC code: MMs02847768
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(CC(O)CC(N)=N)c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H16N2O2/c15-14(16)8-11(17)9-18-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,17H,8-9H2,(H3,15,16)/t11-/m0/s1

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)=60.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -3.47184  SlogP: 1.90557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0213326  Sterimol/B1: 2.3415  Sterimol/B2: 3.27971  Sterimol/B3: 3.43284
  Sterimol/B4: 6.67073  Sterimol/L: 15.4714 
 
 Surface and Volume Properties
  Accessible surface: 489.401  Positive charged surface: 297.052  Negative charged surface: 181.278  Volume: 241.875
  Hydrophobic surface: 335.855  Hydrophilic surface: 153.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02847769
PUBCHEM-ZINC02008556