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


MAYBRIDGE-ZINC00139011

 MMsINC code: MMs02139007
Type: Ionized
Formula: C13H15N4O3+
SMILES:   o1nc(nc1C[NH+]1CCCC1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H14N4O3/c18-17(19)11-5-3-4-10(8-11)13-14-12(20-15-13)9-16-6-1-2-7-16/h3-5,8H,1-2,6-7,9H2/p+1

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)=54.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.288 g/mol  logS: -4.3734  SlogP: 1.0899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453678  Sterimol/B1: 2.5497  Sterimol/B2: 3.13641  Sterimol/B3: 3.72471
  Sterimol/B4: 6.33855  Sterimol/L: 16.5603 
 
 Surface and Volume Properties
  Accessible surface: 500.161  Positive charged surface: 295.953  Negative charged surface: 204.208  Volume: 251.75
  Hydrophobic surface: 345.339  Hydrophilic surface: 154.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02139006
MAYBRIDGE-ZINC00139011