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IBS-ZINC00001558

 MMsINC code: MMs01728251
Type: Tautomer
Formula: C14H18N4+2
SMILES:   [nH+]1c2c(c3n(c[nH+]c3c1N)CC(C)C)cccc2
InChI:   InChI=1/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.326 g/mol  logS: -3.00124  SlogP: 1.9273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075332  Sterimol/B1: 3.11468  Sterimol/B2: 3.55154  Sterimol/B3: 4.61735
  Sterimol/B4: 6.09696  Sterimol/L: 11.9758 
 
 Surface and Volume Properties
  Accessible surface: 459.915  Positive charged surface: 346.565  Negative charged surface: 113.35  Volume: 248.625
  Hydrophobic surface: 272.028  Hydrophilic surface: 187.887
 
 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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Parent related molecule:


MMs01728250
IBS-ZINC00001558