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PUBCHEM-ZINC05886878

 MMsINC code: MMs03429407
Type: Ionized
Formula: C17H24ClN8+
SMILES:   Clc1ccc(cc1N=NN1CC[NH+](CC1)C)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C17H23ClN8/c1-3-13-15(16(19)22-17(20)21-13)11-4-5-12(18)14(10-11)23-24-26-8-6-25(2)7-9-26/h4-5,10H,3,6-9H2,1-2H3,(H4,19,20,21,22)/p+1/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.888 g/mol  logS: -4.18248  SlogP: 1.35277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15331  Sterimol/B1: 2.52577  Sterimol/B2: 3.22268  Sterimol/B3: 7.03619
  Sterimol/B4: 8.57351  Sterimol/L: 15.6721 
 
 Surface and Volume Properties
  Accessible surface: 659.392  Positive charged surface: 497.821  Negative charged surface: 161.284  Volume: 355.75
  Hydrophobic surface: 426.719  Hydrophilic surface: 232.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
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Parent related molecule:


MMs03429406
PUBCHEM-ZINC05886878