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


PUBCHEM-ZINC03204395

 MMsINC code: MMs03007682
Type: Neutral
Formula: C21H19N3O5
SMILES:   OC(=O)C1N(C(=O)CC)C(c2[nH]c3c(c2C1)cccc3)c1cc([N+](=O)[O-])c
cc1
InChI:   InChI=1/C21H19N3O5/c1-2-18(25)23-17(21(26)27)11-15-14-8-3-4-9-16(14)22-19(15)20(23)12-6-5-7-13(10-12)24(28)29/h3-10,17,20,22H,2,11H2,1H3,(H,26,27)/t17-,20-/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)=202.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.81481  SlogP: 3.50887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145993  Sterimol/B1: 3.168  Sterimol/B2: 3.71748  Sterimol/B3: 5.17945
  Sterimol/B4: 9.56821  Sterimol/L: 13.9901 
 
 Surface and Volume Properties
  Accessible surface: 594.118  Positive charged surface: 324.995  Negative charged surface: 263.73  Volume: 345.875
  Hydrophobic surface: 387.858  Hydrophilic surface: 206.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03007683
PUBCHEM-ZINC03204395