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


CHEMBLOCK-ZINC04457812

 MMsINC code: MMs00551834
Type: Neutral
Formula: C16H16N4O2
SMILES:   O(C)c1cc(OC)ccc1\C=N/Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H16N4O2/c1-21-12-8-7-11(15(9-12)22-2)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)=110.488 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: 0.0202109  Sterimol/B1: 2.22732  Sterimol/B2: 2.60253  Sterimol/B3: 3.31702
  Sterimol/B4: 8.68302  Sterimol/L: 16.3383 
 
 Surface and Volume Properties
  Accessible surface: 558.154  Positive charged surface: 397.676  Negative charged surface: 160.479  Volume: 280.5
  Hydrophobic surface: 438.401  Hydrophilic surface: 119.753
 
 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: no related molecules available.