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


NANOSIN-ZINC01208366

 MMsINC code: MMs02193648
Type: Neutral
Formula: C19H17N3O5
SMILES:   OC(C(NC(=O)c1nc2c(cc1)cccc2)CO)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H17N3O5/c23-11-17(18(24)13-5-8-14(9-6-13)22(26)27)21-19(25)16-10-7-12-3-1-2-4-15(12)20-16/h1-10,17-18,23-24H,11H2,(H,21,25)/t17-,18+/m0/s1

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)=117.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -4.42552  SlogP: 2.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152539  Sterimol/B1: 3.45061  Sterimol/B2: 4.99424  Sterimol/B3: 6.02047
  Sterimol/B4: 6.77381  Sterimol/L: 14.3344 
 
 Surface and Volume Properties
  Accessible surface: 608.707  Positive charged surface: 308.527  Negative charged surface: 294.644  Volume: 330.5
  Hydrophobic surface: 396.332  Hydrophilic surface: 212.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.