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


CHEMBLOCK-ZINC04623619

 MMsINC code: MMs00563895
Type: Ionized
Formula: C12H18FN4O2+
SMILES:   Fc1cc([N+](=O)[O-])c(N)cc1N1CC([NH2+]C(C1)C)C
InChI:   InChI=1/C12H17FN4O2/c1-7-5-16(6-8(2)15-7)11-4-10(14)12(17(18)19)3-9(11)13/h3-4,7-8,15H,5-6,14H2,1-2H3/p+1/t7-,8-/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)=107.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -2.66419  SlogP: 0.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080104  Sterimol/B1: 2.34015  Sterimol/B2: 2.44803  Sterimol/B3: 4.44099
  Sterimol/B4: 6.6097  Sterimol/L: 13.4207 
 
 Surface and Volume Properties
  Accessible surface: 463.037  Positive charged surface: 304.541  Negative charged surface: 158.496  Volume: 246
  Hydrophobic surface: 265.447  Hydrophilic surface: 197.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00563894
CHEMBLOCK-ZINC04623619