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


NCID-ZINC05028613

 MMsINC code: MMs02429689
Type: Neutral
Formula: C17H21N5O8
SMILES:   O(C(=O)CNC(=O)C1N(CC(O)C1)C(=O)CNC(=O)CN)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C17H21N5O8/c18-6-14(24)19-7-15(25)21-9-11(23)5-13(21)17(27)20-8-16(26)30-12-3-1-10(2-4-12)22(28)29/h1-4,11,13,23H,5-9,18H2,(H,19,24)(H,20,27)/t11-,13+/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)=137.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.382 g/mol  logS: -2.77242  SlogP: -2.3469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211978  Sterimol/B1: 3.21325  Sterimol/B2: 3.4155  Sterimol/B3: 5.61649
  Sterimol/B4: 6.50848  Sterimol/L: 22.1334 
 
 Surface and Volume Properties
  Accessible surface: 707.873  Positive charged surface: 436.907  Negative charged surface: 270.966  Volume: 360.5
  Hydrophobic surface: 357.949  Hydrophilic surface: 349.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02429690
NCID-ZINC05028613