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


CHEMDIV-ZINC06748973

 MMsINC code: MMs01011392
Type: Neutral
Formula: C21H17N3O3
SMILES:   O(C)c1cc(ccc1)-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H17N3O3/c1-12-6-8-13(9-7-12)19-18-16(21(25)26)11-17(22-20(18)24-23-19)14-4-3-5-15(10-14)27-2/h3-11H,1-2H3,(H,25,26)(H,22,23,24)

Download   format file 
Drug Similarity  |  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)=122.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.385 g/mol  logS: -6.93058  SlogP: 4.30712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021198  Sterimol/B1: 3.21796  Sterimol/B2: 3.53699  Sterimol/B3: 4.19573
  Sterimol/B4: 5.62417  Sterimol/L: 19.5207 
 
 Surface and Volume Properties
  Accessible surface: 607.536  Positive charged surface: 382.557  Negative charged surface: 215.125  Volume: 334.25
  Hydrophobic surface: 440.856  Hydrophilic surface: 166.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01011393
CHEMDIV-ZINC06748973