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


NIH-ZINC00303121

 MMsINC code: MMs02521201
Type: Neutral
Formula: C17H16N4O2
SMILES:   O(CC)c1ccc(NC(=O)Nc2cc3nccnc3cc2)cc1
InChI:   InChI=1/C17H16N4O2/c1-2-23-14-6-3-12(4-7-14)20-17(22)21-13-5-8-15-16(11-13)19-10-9-18-15/h3-11H,2H2,1H3,(H2,20,21,22)

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)=91.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -2.92884  SlogP: 3.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239025  Sterimol/B1: 2.6244  Sterimol/B2: 2.97155  Sterimol/B3: 3.32654
  Sterimol/B4: 4.92672  Sterimol/L: 20.0643 
 
 Surface and Volume Properties
  Accessible surface: 570.257  Positive charged surface: 390.581  Negative charged surface: 179.676  Volume: 291.625
  Hydrophobic surface: 436.555  Hydrophilic surface: 133.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.