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APOLLO-ZINC02566995

 MMsINC code: MMs00054238
Type: Neutral
Formula: C12H16Cl4N4+2
SMILES:   Clc1n(c[nH+]c1Cl)CCCCCCn1c[nH+]c(Cl)c1Cl
InChI:   InChI=1/C12H14Cl4N4/c13-9-11(15)19(7-17-9)5-3-1-2-4-6-20-8-18-10(14)12(20)16/h7-8H,1-6H2/p+2

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Potential Energy
Epot(MMFF94)=15.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.1 g/mol  logS: -5.11618  SlogP: 4.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392786  Sterimol/B1: 2.46355  Sterimol/B2: 3.06505  Sterimol/B3: 3.29973
  Sterimol/B4: 5.93108  Sterimol/L: 19.6153 
 
 Surface and Volume Properties
  Accessible surface: 592.43  Positive charged surface: 318.311  Negative charged surface: 274.118  Volume: 299.75
  Hydrophobic surface: 449.112  Hydrophilic surface: 143.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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
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Ions/Tautomers related molecules


MMs00054239
APOLLO-ZINC02566995