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


PUBCHEM-ZINC00413671

 MMsINC code: MMs02678809
Type: Neutral
Formula: C20H17N3O
SMILES:   Oc1ccccc1-c1nc2n(C=CC=C2)c1NCc1ccccc1
InChI:   InChI=1/C20H17N3O/c24-17-11-5-4-10-16(17)19-20(21-14-15-8-2-1-3-9-15)23-13-7-6-12-18(23)22-19/h1-13,21,24H,14H2

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)=175.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -4.52457  SlogP: 4.6317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666163  Sterimol/B1: 3.61086  Sterimol/B2: 3.71119  Sterimol/B3: 5.43857
  Sterimol/B4: 8.29897  Sterimol/L: 14.11 
 
 Surface and Volume Properties
  Accessible surface: 568.208  Positive charged surface: 313.506  Negative charged surface: 254.703  Volume: 309.25
  Hydrophobic surface: 515.798  Hydrophilic surface: 52.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.