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PUBCHEM-ZINC05886854

 MMsINC code: MMs03429387
Type: Ionized
Formula: C19H30ClN8+
SMILES:   Clc1ccc(cc1N=NN(CC[NH+](CC)CC)C)-c1c(nc(nc1N)N)CC
InChI:   InChI=1/C19H29ClN8/c1-5-15-17(18(21)24-19(22)23-15)13-8-9-14(20)16(12-13)25-26-27(4)10-11-28(6-2)7-3/h8-9,12H,5-7,10-11H2,1-4H3,(H4,21,22,23,24)/p+1/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.958 g/mol  logS: -4.68806  SlogP: 2.37897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133518  Sterimol/B1: 2.4547  Sterimol/B2: 5.12978  Sterimol/B3: 7.60852
  Sterimol/B4: 8.14103  Sterimol/L: 16.3617 
 
 Surface and Volume Properties
  Accessible surface: 732.196  Positive charged surface: 529.089  Negative charged surface: 202.259  Volume: 403.5
  Hydrophobic surface: 492.519  Hydrophilic surface: 239.677
 
 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:


MMs03429386
PUBCHEM-ZINC05886854