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


PUBCHEM-ZINC01293062

 MMsINC code: MMs02795977
Type: Neutral
Formula: C17H16N4O2
SMILES:   OC(=O)c1c2c(ncnc2Nc2ccc(N(C)C)cc2)ccc1
InChI:   InChI=1/C17H16N4O2/c1-21(2)12-8-6-11(7-9-12)20-16-15-13(17(22)23)4-3-5-14(15)18-10-19-16/h3-10H,1-2H3,(H,22,23)(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)=104.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.96281  SlogP: 3.1376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216387  Sterimol/B1: 2.55818  Sterimol/B2: 3.70501  Sterimol/B3: 3.97455
  Sterimol/B4: 6.12238  Sterimol/L: 16.4121 
 
 Surface and Volume Properties
  Accessible surface: 535.131  Positive charged surface: 357.223  Negative charged surface: 171.949  Volume: 287.625
  Hydrophobic surface: 396.283  Hydrophilic surface: 138.848
 
 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


MMs02795978
PUBCHEM-ZINC01293062