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


ENAMINE-ZINC01797209

 MMsINC code: MMs01244489
Type: Neutral
Formula: C15H12N4O2
SMILES:   Oc1ccc(cc1)C(=O)NNc1ncnc2c1cccc2
InChI:   InChI=1/C15H12N4O2/c20-11-7-5-10(6-8-11)15(21)19-18-14-12-3-1-2-4-13(12)16-9-17-14/h1-9,20H,(H,19,21)(H,16,17,18)

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)=79.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.287 g/mol  logS: -3.75101  SlogP: 2.0923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00116133  Sterimol/B1: 2.0984  Sterimol/B2: 2.23241  Sterimol/B3: 2.52563
  Sterimol/B4: 6.82089  Sterimol/L: 17.0286 
 
 Surface and Volume Properties
  Accessible surface: 508.274  Positive charged surface: 285.295  Negative charged surface: 217.443  Volume: 256.25
  Hydrophobic surface: 329.989  Hydrophilic surface: 178.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.