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


APOLLO-ZINC04334531

 MMsINC code: MMs00059075
Type: Ionized
Formula: C10H13FN3O2+
SMILES:   Fc1cc([N+](=O)[O-])c(N2CC[NH2+]CC2)cc1
InChI:   InChI=1/C10H12FN3O2/c11-8-1-2-9(10(7-8)14(15)16)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2/p+1

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)=90.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.231 g/mol  logS: -2.28889  SlogP: 0.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137014  Sterimol/B1: 2.49029  Sterimol/B2: 3.30455  Sterimol/B3: 3.66996
  Sterimol/B4: 6.25324  Sterimol/L: 11.9749 
 
 Surface and Volume Properties
  Accessible surface: 397.836  Positive charged surface: 256.059  Negative charged surface: 141.776  Volume: 202.125
  Hydrophobic surface: 272.286  Hydrophilic surface: 125.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00059074
APOLLO-ZINC04334531