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


CHEMDIV-ZINC06751560

 MMsINC code: MMs01014564
Type: Neutral
Formula: C16H15N3O2
SMILES:   OC(=O)c1c(nn(c1-n1cccc1)-c1ccc(cc1)C)C
InChI:   InChI=1/C16H15N3O2/c1-11-5-7-13(8-6-11)19-15(18-9-3-4-10-18)14(16(20)21)12(2)17-19/h3-10H,1-2H3,(H,20,21)

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)=75.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -2.76785  SlogP: 2.97804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615184  Sterimol/B1: 2.6987  Sterimol/B2: 3.20859  Sterimol/B3: 4.92354
  Sterimol/B4: 6.48374  Sterimol/L: 13.7809 
 
 Surface and Volume Properties
  Accessible surface: 514.651  Positive charged surface: 279.667  Negative charged surface: 234.984  Volume: 271
  Hydrophobic surface: 397.566  Hydrophilic surface: 117.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01014565
CHEMDIV-ZINC06751560