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


NCID-ZINC04900178

 MMsINC code: MMs02414761
Type: Neutral
Formula: C16H15N3O2
SMILES:   O=C(C)c1cc(NN=Nc2cc(ccc2)C(=O)C)ccc1
InChI:   InChI=1/C16H15N3O2/c1-11(20)13-5-3-7-15(9-13)17-19-18-16-8-4-6-14(10-16)12(2)21/h3-10H,1-2H3,(H,17,18)

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)=73.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -3.59951  SlogP: 4.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00387786  Sterimol/B1: 2.36676  Sterimol/B2: 2.47283  Sterimol/B3: 3.63157
  Sterimol/B4: 5.36247  Sterimol/L: 18.4414 
 
 Surface and Volume Properties
  Accessible surface: 544.576  Positive charged surface: 279.088  Negative charged surface: 265.489  Volume: 273.375
  Hydrophobic surface: 436.639  Hydrophilic surface: 107.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.