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


OTAVA-ZINC04158751

 MMsINC code: MMs02582964
Type: Neutral
Formula: C16H13N5O2
SMILES:   Oc1ccccc1\C=N\NC=1NC(=O)C(=NN=1)c1ccccc1
InChI:   InChI=1/C16H13N5O2/c22-13-9-5-4-8-12(13)10-17-20-16-18-15(23)14(19-21-16)11-6-2-1-3-7-11/h1-10,22H,(H2,18,20,21,23)/b17-10+

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)=105.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.313 g/mol  logS: -4.18638  SlogP: 1.2058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00750889  Sterimol/B1: 2.58917  Sterimol/B2: 2.67571  Sterimol/B3: 3.27834
  Sterimol/B4: 5.71921  Sterimol/L: 18.4662 
 
 Surface and Volume Properties
  Accessible surface: 544.052  Positive charged surface: 322.052  Negative charged surface: 222  Volume: 280.75
  Hydrophobic surface: 363.071  Hydrophilic surface: 180.981
 
 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.