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


ASINEX-ZINC04179349

 MMsINC code: MMs00315488
Type: Ionized
Formula: C11H15N4O4+
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CC([NH2+]CC1)C
InChI:   InChI=1/C11H14N4O4/c1-8-7-13(5-4-12-8)10-3-2-9(14(16)17)6-11(10)15(18)19/h2-3,6,8,12H,4-5,7H2,1H3/p+1/t8-/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)=112.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.265 g/mol  logS: -3.11135  SlogP: 0.2749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112934  Sterimol/B1: 2.22999  Sterimol/B2: 2.6564  Sterimol/B3: 4.76521
  Sterimol/B4: 6.50337  Sterimol/L: 13.5535 
 
 Surface and Volume Properties
  Accessible surface: 452.658  Positive charged surface: 254.952  Negative charged surface: 197.706  Volume: 236.375
  Hydrophobic surface: 240.364  Hydrophilic surface: 212.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00315487
ASINEX-ZINC04179349