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


IFLAB-ZINC05258585

 MMsINC code: MMs02087656
Type: Neutral
Formula: C13H18N4O6
SMILES:   O(C)c1cc([N+](=O)[O-])ccc1NC(=O)CC(NCCN)C(O)=O
InChI:   InChI=1/C13H18N4O6/c1-23-11-6-8(17(21)22)2-3-9(11)16-12(18)7-10(13(19)20)15-5-4-14/h2-3,6,10,15H,4-5,7,14H2,1H3,(H,16,18)(H,19,20)/t10-/m1/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)=92.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.309 g/mol  logS: -1.76364  SlogP: -0.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929152  Sterimol/B1: 2.1423  Sterimol/B2: 3.18371  Sterimol/B3: 5.0763
  Sterimol/B4: 7.07234  Sterimol/L: 15.1336 
 
 Surface and Volume Properties
  Accessible surface: 571.637  Positive charged surface: 377.8  Negative charged surface: 193.836  Volume: 283
  Hydrophobic surface: 292.486  Hydrophilic surface: 279.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.