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ASINEX-ZINC00421741

 MMsINC code: MMs00133901
Type: Neutral
Formula: C13H12N4S
SMILES:   S(Cc1ccc(cc1)C)c1nc(N)c(cn1)C#N
InChI:   InChI=1/C13H12N4S/c1-9-2-4-10(5-3-9)8-18-13-16-7-11(6-14)12(15)17-13/h2-5,7H,8H2,1H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.333 g/mol  logS: -4.53577  SlogP: 2.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049129  Sterimol/B1: 3.61781  Sterimol/B2: 3.61856  Sterimol/B3: 3.68134
  Sterimol/B4: 4.32346  Sterimol/L: 17.1577 
 
 Surface and Volume Properties
  Accessible surface: 498.435  Positive charged surface: 296.088  Negative charged surface: 202.347  Volume: 244.125
  Hydrophobic surface: 291.031  Hydrophilic surface: 207.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.