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


PUBCHEM-ZINC00585999

 MMsINC code: MMs02710876
Type: Ionized
Formula: C20H19F2N5O2+2
SMILES:   Fc1c(C)c(F)c(Oc2cc(ccc2)C(=[NH2+])N)nc1Oc1cc(ccc1)C(=[NH2+])
N
InChI:   InChI=1/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+2

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)=70.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.401 g/mol  logS: -5.92209  SlogP: 0.18162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138668  Sterimol/B1: 3.18015  Sterimol/B2: 4.26152  Sterimol/B3: 4.95379
  Sterimol/B4: 10.6498  Sterimol/L: 15.1047 
 
 Surface and Volume Properties
  Accessible surface: 671.783  Positive charged surface: 444.825  Negative charged surface: 226.958  Volume: 363.5
  Hydrophobic surface: 414.859  Hydrophilic surface: 256.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs02710875
PUBCHEM-ZINC00585999