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MAYBRIDGE-ZINC00089377

 MMsINC code: MMs02129952
Type: Ionized
Formula: C8H10Cl2N5+
SMILES:   Clc1c(NC(NC(=[NH2+])N)=N)cccc1Cl
InChI:   InChI=1/C8H9Cl2N5/c9-4-2-1-3-5(6(4)10)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-69.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.109 g/mol  logS: -3.60842  SlogP: 0.00347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229401  Sterimol/B1: 2.13089  Sterimol/B2: 2.50497  Sterimol/B3: 2.84322
  Sterimol/B4: 6.27904  Sterimol/L: 13.8041 
 
 Surface and Volume Properties
  Accessible surface: 435.474  Positive charged surface: 229.168  Negative charged surface: 206.307  Volume: 205.125
  Hydrophobic surface: 242.65  Hydrophilic surface: 192.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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
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Parent related molecule:


MMs02129950
MAYBRIDGE-ZINC00089377