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


CHEMDIV-ZINC02465989

 MMsINC code: MMs00878282
Type: Neutral
Formula: C17H13N3O2
SMILES:   o1nc(c2CCc3c(-c12)cccc3)C(=O)Nc1cccnc1
InChI:   InChI=1/C17H13N3O2/c21-17(19-12-5-3-9-18-10-12)15-14-8-7-11-4-1-2-6-13(11)16(14)22-20-15/h1-6,9-10H,7-8H2,(H,19,21)

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)=101.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.31 g/mol  logS: -3.82353  SlogP: 3.08744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182608  Sterimol/B1: 2.67995  Sterimol/B2: 3.21745  Sterimol/B3: 3.95281
  Sterimol/B4: 4.28821  Sterimol/L: 17.5123 
 
 Surface and Volume Properties
  Accessible surface: 518.623  Positive charged surface: 332.944  Negative charged surface: 185.679  Volume: 268.75
  Hydrophobic surface: 431.68  Hydrophilic surface: 86.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.