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


CHEMBRIDGE-ZINC02854266

 MMsINC code: MMs00727360
Type: Neutral
Formula: C22H18N4O6
SMILES:   Oc1cc(O)ccc1C(=O)N\N=C\c1ccc(cc1)\C=N\NC(=O)c1ccc(O)cc1O
InChI:   InChI=1/C22H18N4O6/c27-15-5-7-17(19(29)9-15)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)18-8-6-16(28)10-20(18)30/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11+,24-12+

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)=159.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.408 g/mol  logS: -4.24362  SlogP: 2.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00129186  Sterimol/B1: 2.2004  Sterimol/B2: 2.20303  Sterimol/B3: 2.42095
  Sterimol/B4: 7.67366  Sterimol/L: 25.9262 
 
 Surface and Volume Properties
  Accessible surface: 735.789  Positive charged surface: 437.526  Negative charged surface: 298.263  Volume: 384.5
  Hydrophobic surface: 410.244  Hydrophilic surface: 325.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00727361
CHEMBRIDGE-ZINC02854266