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


PUBCHEM-ZINC05686431

 MMsINC code: MMs03347998
Type: Neutral
Formula: C15H16N4O4
SMILES:   O(C(=O)c1c(C)c([nH]c1C)N=Nc1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C15H16N4O4/c1-4-23-15(20)13-9(2)14(16-10(13)3)18-17-11-6-5-7-12(8-11)19(21)22/h5-8,16H,4H2,1-3H3/b18-17+

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)=70.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -4.00519  SlogP: 4.13184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296991  Sterimol/B1: 2.11235  Sterimol/B2: 3.70002  Sterimol/B3: 5.00311
  Sterimol/B4: 5.89592  Sterimol/L: 19.0318 
 
 Surface and Volume Properties
  Accessible surface: 586.92  Positive charged surface: 304.462  Negative charged surface: 282.458  Volume: 287.375
  Hydrophobic surface: 426.574  Hydrophilic surface: 160.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.