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


PUBCHEM-ZINC01293006

 MMsINC code: MMs02795899
Type: Neutral
Formula: C17H15N3O2
SMILES:   OC(=O)c1c2c(ncnc2Nc2cc(C)c(cc2)C)ccc1
InChI:   InChI=1/C17H15N3O2/c1-10-6-7-12(8-11(10)2)20-16-15-13(17(21)22)4-3-5-14(15)18-9-19-16/h3-9H,1-2H3,(H,21,22)(H,18,19,20)

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)=94.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.98324  SlogP: 3.68844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349362  Sterimol/B1: 2.96086  Sterimol/B2: 3.62554  Sterimol/B3: 4.32146
  Sterimol/B4: 5.58653  Sterimol/L: 15.1873 
 
 Surface and Volume Properties
  Accessible surface: 512.065  Positive charged surface: 300.691  Negative charged surface: 206.283  Volume: 275.375
  Hydrophobic surface: 372.678  Hydrophilic surface: 139.387
 
 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


MMs02795900
PUBCHEM-ZINC01293006