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


MAYBRIDGE-ZINC00134124

 MMsINC code: MMs02137948
Type: Neutral
Formula: C18H15N3O2
SMILES:   O=C1N=C(NN=C1CC(=O)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C18H15N3O2/c1-12-7-9-13(10-8-12)16(22)11-15-18(23)19-17(21-20-15)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,21,23)

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)=108.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -5.15506  SlogP: 2.50042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00337642  Sterimol/B1: 2.38072  Sterimol/B2: 2.51223  Sterimol/B3: 3.88561
  Sterimol/B4: 5.08752  Sterimol/L: 19.2565 
 
 Surface and Volume Properties
  Accessible surface: 560.52  Positive charged surface: 307.509  Negative charged surface: 253.011  Volume: 291.625
  Hydrophobic surface: 429.99  Hydrophilic surface: 130.53
 
 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.