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


NCID-ZINC01579643

 MMsINC code: MMs02237436
Type: Neutral
Formula: C18H20N4O5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])CC(NC(=O)C(N)Cc1ccccc1)C(=O)N
InChI:   InChI=1/C18H20N4O5/c19-13(8-11-4-2-1-3-5-11)18(25)21-14(17(20)24)9-12-6-7-16(23)15(10-12)22(26)27/h1-7,10,13-14,23H,8-9,19H2,(H2,20,24)(H,21,25)/t13-,14+/m1/s1

Download   format file 
Drug Similarity  |  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)=119.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.381 g/mol  logS: -3.82005  SlogP: 0.38294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123136  Sterimol/B1: 3.48023  Sterimol/B2: 4.38632  Sterimol/B3: 5.32946
  Sterimol/B4: 7.08709  Sterimol/L: 15.535 
 
 Surface and Volume Properties
  Accessible surface: 603.205  Positive charged surface: 319.279  Negative charged surface: 283.926  Volume: 337
  Hydrophobic surface: 319.091  Hydrophilic surface: 284.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02237437
NCID-ZINC01579643