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


PUBCHEM-ZINC01293108

 MMsINC code: MMs02795996
Type: Neutral
Formula: C16H14N4O2
SMILES:   OC(=O)c1c2c(ncnc2NCCc2ccncc2)ccc1
InChI:   InChI=1/C16H14N4O2/c21-16(22)12-2-1-3-13-14(12)15(20-10-19-13)18-9-6-11-4-7-17-8-5-11/h1-5,7-8,10H,6,9H2,(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)=73.2527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -2.78277  SlogP: 2.37757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605186  Sterimol/B1: 3.65405  Sterimol/B2: 3.67227  Sterimol/B3: 3.97319
  Sterimol/B4: 5.92879  Sterimol/L: 15.7867 
 
 Surface and Volume Properties
  Accessible surface: 515.471  Positive charged surface: 340.006  Negative charged surface: 170.336  Volume: 273
  Hydrophobic surface: 353.716  Hydrophilic surface: 161.755
 
 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


MMs02795997
PUBCHEM-ZINC01293108