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


IBS-ZINC03900927

 MMsINC code: MMs01872309
Type: Neutral
Formula: C18H16N4O2
SMILES:   Oc1n(nc(C)c1/C(=N\C(=O)c1ccccc1)/N)-c1ccccc1
InChI:   InChI=1/C18H16N4O2/c1-12-15(16(19)20-17(23)13-8-4-2-5-9-13)18(24)22(21-12)14-10-6-3-7-11-14/h2-11,24H,1H3,(H2,19,20,23)

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)=98.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.30359  SlogP: 2.43202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582483  Sterimol/B1: 2.12205  Sterimol/B2: 2.66406  Sterimol/B3: 4.33152
  Sterimol/B4: 8.54784  Sterimol/L: 17.1677 
 
 Surface and Volume Properties
  Accessible surface: 578.543  Positive charged surface: 314.163  Negative charged surface: 264.379  Volume: 306.25
  Hydrophobic surface: 452.492  Hydrophilic surface: 126.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.