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


PUBCHEM-ZINC06616500

 MMsINC code: MMs03821771
Type: Neutral
Formula: C21H17N3O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H17N3O2/c25-21(26)18-11-14-13-6-2-4-8-16(13)23-19(14)20(24-18)17-10-9-12-5-1-3-7-15(12)22-17/h1-10,18,20,23-24H,11H2,(H,25,26)/t18-,20-/m0/s1

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)=93.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -4.25727  SlogP: 3.49987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155482  Sterimol/B1: 3.42783  Sterimol/B2: 5.29459  Sterimol/B3: 5.53573
  Sterimol/B4: 7.52303  Sterimol/L: 14.6182 
 
 Surface and Volume Properties
  Accessible surface: 590.221  Positive charged surface: 330.831  Negative charged surface: 247.889  Volume: 323.75
  Hydrophobic surface: 454.753  Hydrophilic surface: 135.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.