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


IBS-ZINC01800422

 MMsINC code: MMs01775609
Type: Neutral
Formula: C19H17N3O5
SMILES:   Oc1c(cc([N+](=O)[O-])cc1C)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C19H17N3O5/c1-9-6-10(22(26)27)7-13(18(9)23)17-16-12(8-15(21-17)19(24)25)11-4-2-3-5-14(11)20-16/h2-7,15,17,20-21,23H,8H2,1H3,(H,24,25)/t15-,17-/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)=102.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -4.10456  SlogP: 2.87389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176374  Sterimol/B1: 2.79561  Sterimol/B2: 4.5108  Sterimol/B3: 6.17075
  Sterimol/B4: 8.41937  Sterimol/L: 13.8556 
 
 Surface and Volume Properties
  Accessible surface: 583.84  Positive charged surface: 293.763  Negative charged surface: 284.394  Volume: 319.875
  Hydrophobic surface: 364.574  Hydrophilic surface: 219.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.