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ASINEX-ZINC00202152

 MMsINC code: MMs00091404
Type: Neutral
Formula: C15H14N4S
SMILES:   s1cc(nc1Nc1ncccn1)-c1cc(ccc1C)C
InChI:   InChI=1/C15H14N4S/c1-10-4-5-11(2)12(8-10)13-9-20-15(18-13)19-14-16-6-3-7-17-14/h3-9H,1-2H3,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=39.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.371 g/mol  logS: -5.32419  SlogP: 3.96054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321312  Sterimol/B1: 2.22275  Sterimol/B2: 2.24311  Sterimol/B3: 3.67992
  Sterimol/B4: 6.53453  Sterimol/L: 16.4852 
 
 Surface and Volume Properties
  Accessible surface: 518.219  Positive charged surface: 329.1  Negative charged surface: 189.119  Volume: 269.125
  Hydrophobic surface: 450.41  Hydrophilic surface: 67.809
 
 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.