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


CHEMSTAR-ZINC04545568

 MMsINC code: MMs01116977
Type: Neutral
Formula: C19H13N5O4
SMILES:   o1nc(cc1-c1c2c([nH]c1)cccc2)C(=O)N\N=C\c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C19H13N5O4/c25-19(22-21-10-12-5-7-13(8-6-12)24(26)27)17-9-18(28-23-17)15-11-20-16-4-2-1-3-14(15)16/h1-11,20H,(H,22,25)/b21-10+

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)=121.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.344 g/mol  logS: -5.81273  SlogP: 3.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014041  Sterimol/B1: 2.15463  Sterimol/B2: 2.49911  Sterimol/B3: 3.7911
  Sterimol/B4: 6.22387  Sterimol/L: 22.4237 
 
 Surface and Volume Properties
  Accessible surface: 640.974  Positive charged surface: 296.998  Negative charged surface: 338.133  Volume: 329.75
  Hydrophobic surface: 396.324  Hydrophilic surface: 244.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.