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


CHEMBRIDGE-ZINC04844971

 MMsINC code: MMs00801282
Type: Neutral
Formula: C21H19N3O4
SMILES:   Oc1c2ncccc2c([N+](=O)[O-])cc1C(NC(=O)CC)\C=C\c1ccccc1
InChI:   InChI=1/C21H19N3O4/c1-2-19(25)23-17(11-10-14-7-4-3-5-8-14)16-13-18(24(27)28)15-9-6-12-22-20(15)21(16)26/h3-13,17,26H,2H2,1H3,(H,23,25)/b11-10+/t17-/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)=114.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -5.03068  SlogP: 4.2248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205751  Sterimol/B1: 2.57024  Sterimol/B2: 3.43344  Sterimol/B3: 6.26641
  Sterimol/B4: 9.37251  Sterimol/L: 16.3278 
 
 Surface and Volume Properties
  Accessible surface: 634.255  Positive charged surface: 362.808  Negative charged surface: 266.269  Volume: 347.5
  Hydrophobic surface: 456.057  Hydrophilic surface: 178.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.