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ASINEX-ZINC03888904

 MMsINC code: MMs00292049
Type: Tautomer
Formula: C13H17N3S
SMILES:   s1c(CN(C)C)c(nc1N)-c1ccc(cc1)C
InChI:   InChI=1/C13H17N3S/c1-9-4-6-10(7-5-9)12-11(8-16(2)3)17-13(14)15-12/h4-7H,8H2,1-3H3,(H2,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.366 g/mol  logS: -3.4706  SlogP: 3.02872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125995  Sterimol/B1: 3.3174  Sterimol/B2: 3.60078  Sterimol/B3: 5.53617
  Sterimol/B4: 5.60129  Sterimol/L: 12.5044 
 
 Surface and Volume Properties
  Accessible surface: 475.732  Positive charged surface: 343.955  Negative charged surface: 131.777  Volume: 248
  Hydrophobic surface: 376.186  Hydrophilic surface: 99.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00292048
ASINEX-ZINC03888904