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


PUBCHEM-ZINC05724204

 MMsINC code: MMs03359847
Type: Neutral
Formula: C27H22N6O3
SMILES:   o1cccc1C1N(N=C(C1)c1ccc(NCc2[nH]c3c(n2)cccc3)cc1)c1ccc([N+](
=O)[O-])cc1
InChI:   InChI=1/C27H22N6O3/c34-33(35)21-13-11-20(12-14-21)32-25(26-6-3-15-36-26)16-24(31-32)18-7-9-19(10-8-18)28-17-27-29-22-4-1-2-5-23(22)30-27/h1-15,25,28H,16-17H2,(H,29,30)/t25-/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)=138.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.512 g/mol  logS: -7.53763  SlogP: 6.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027735  Sterimol/B1: 3.53878  Sterimol/B2: 4.53456  Sterimol/B3: 5.79074
  Sterimol/B4: 6.53808  Sterimol/L: 24.2281 
 
 Surface and Volume Properties
  Accessible surface: 791.021  Positive charged surface: 415.65  Negative charged surface: 375.371  Volume: 441.25
  Hydrophobic surface: 620.754  Hydrophilic surface: 170.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.