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AURORAFEINCHEMIE-ZINC06666804

 MMsINC code: MMs00479206
Type: Neutral
Formula: C13H12Cl2N5+
SMILES:   Clc1nc(nc(Cl)c1CC)Nc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C13H11Cl2N5/c1-2-7-10(14)18-13(19-11(7)15)20-12-16-8-5-3-4-6-9(8)17-12/h3-6H,2H2,1H3,(H2,16,17,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-60.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.18 g/mol  logS: -6.27364  SlogP: 3.38477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178811  Sterimol/B1: 2.1068  Sterimol/B2: 3.46264  Sterimol/B3: 3.51468
  Sterimol/B4: 5.51623  Sterimol/L: 16.0911 
 
 Surface and Volume Properties
  Accessible surface: 510.072  Positive charged surface: 268.658  Negative charged surface: 241.414  Volume: 263.375
  Hydrophobic surface: 358.692  Hydrophilic surface: 151.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00479207
AURORAFEINCHEMIE-ZINC06666804