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


LOPAC-ZINC03871090

 MMsINC code: MMs02125919
Type: Ionized
Formula: C8H13ClN7O+
SMILES:   Clc1nc(C(=O)NC(=[NH2+])N)c(nc1N(C)C)N
InChI:   InChI=1/C8H12ClN7O/c1-16(2)6-4(9)13-3(5(10)14-6)7(17)15-8(11)12/h1-2H3,(H2,10,14)(H4,11,12,15,17)/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)=-14.1912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.693 g/mol  logS: -0.9949  SlogP: -2.4182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00968457  Sterimol/B1: 2.3892  Sterimol/B2: 2.71934  Sterimol/B3: 3.94608
  Sterimol/B4: 5.70154  Sterimol/L: 14.0678 
 
 Surface and Volume Properties
  Accessible surface: 458.586  Positive charged surface: 352.915  Negative charged surface: 105.671  Volume: 222.5
  Hydrophobic surface: 191.955  Hydrophilic surface: 266.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs02125918
LOPAC-ZINC03871090