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


NCID-ZINC04801967

 MMsINC code: MMs02407198
Type: Neutral
Formula: C16H16N4O
SMILES:   O=C(C\C(=N/NC(N)=N)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16N4O/c17-16(18)20-19-14(12-7-3-1-4-8-12)11-15(21)13-9-5-2-6-10-13/h1-10H,11H2,(H4,17,18,20)/b19-14+

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)=58.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -4.19819  SlogP: 2.14677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938937  Sterimol/B1: 3.15078  Sterimol/B2: 3.55574  Sterimol/B3: 3.90099
  Sterimol/B4: 9.31869  Sterimol/L: 14.6917 
 
 Surface and Volume Properties
  Accessible surface: 537.029  Positive charged surface: 294.837  Negative charged surface: 242.191  Volume: 277.5
  Hydrophobic surface: 376.354  Hydrophilic surface: 160.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.