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


IFLAB-ZINC04280085

 MMsINC code: MMs02035973
Type: Neutral
Formula: C15H19N3O6
SMILES:   O1CCCC1CNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1)C(O)=O
InChI:   InChI=1/C15H19N3O6/c19-14(17-10-3-1-4-11(7-10)18(22)23)8-13(15(20)21)16-9-12-5-2-6-24-12/h1,3-4,7,12-13,16H,2,5-6,8-9H2,(H,17,19)(H,20,21)/t12-,13+/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)=91.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.332 g/mol  logS: -2.71692  SlogP: 1.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889322  Sterimol/B1: 2.47762  Sterimol/B2: 3.70833  Sterimol/B3: 5.95656
  Sterimol/B4: 7.65309  Sterimol/L: 16.7288 
 
 Surface and Volume Properties
  Accessible surface: 593.674  Positive charged surface: 366.566  Negative charged surface: 227.108  Volume: 298.25
  Hydrophobic surface: 375.968  Hydrophilic surface: 217.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.