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


PUBCHEM-ZINC04534051

 MMsINC code: MMs03130880
Type: Neutral
Formula: C22H19N5O
SMILES:   O(c1ccc(cc1)-c1[nH]c2cc(ccc2c1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)

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)=90.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.428 g/mol  logS: -6.75843  SlogP: 4.19534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252441  Sterimol/B1: 3.63065  Sterimol/B2: 3.70736  Sterimol/B3: 4.53499
  Sterimol/B4: 5.28206  Sterimol/L: 21.0885 
 
 Surface and Volume Properties
  Accessible surface: 642.326  Positive charged surface: 354.218  Negative charged surface: 281.964  Volume: 354.875
  Hydrophobic surface: 389.637  Hydrophilic surface: 252.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03130881
PUBCHEM-ZINC04534051