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


IBS-ZINC01825806

 MMsINC code: MMs01777626
Type: Neutral
Formula: C20H17N3O7
SMILES:   o1c2CCCCc2c2c1cc([N+](=O)[O-])c(O)c2\C=N\NC(=O)c1ccc(O)cc1O
InChI:   InChI=1/C20H17N3O7/c24-10-5-6-11(15(25)7-10)20(27)22-21-9-13-18-12-3-1-2-4-16(12)30-17(18)8-14(19(13)26)23(28)29/h5-9,24-26H,1-4H2,(H,22,27)/b21-9+

Download   format file 
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)=133.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.37 g/mol  logS: -5.77667  SlogP: 3.10044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113439  Sterimol/B1: 2.95985  Sterimol/B2: 2.96051  Sterimol/B3: 3.56636
  Sterimol/B4: 9.40038  Sterimol/L: 17.4662 
 
 Surface and Volume Properties
  Accessible surface: 639.218  Positive charged surface: 384.498  Negative charged surface: 249.127  Volume: 348.375
  Hydrophobic surface: 373.842  Hydrophilic surface: 265.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.