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ASINEX-ZINC00312142

 MMsINC code: MMs00116318
Type: Neutral
Formula: C15H13N5S
SMILES:   s1c(C(=C(C#N)C#N)c2ccccc2)c(nc1NCC)N
InChI:   InChI=1/C15H13N5S/c1-2-19-15-20-14(18)13(21-15)12(11(8-16)9-17)10-6-4-3-5-7-10/h3-7H,2,18H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.37 g/mol  logS: -4.18618  SlogP: 2.82346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106104  Sterimol/B1: 3.36053  Sterimol/B2: 3.62  Sterimol/B3: 4.45205
  Sterimol/B4: 6.78088  Sterimol/L: 14.8223 
 
 Surface and Volume Properties
  Accessible surface: 539.793  Positive charged surface: 310.377  Negative charged surface: 229.415  Volume: 278.75
  Hydrophobic surface: 291.542  Hydrophilic surface: 248.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.