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ASINEX-ZINC00089095

 MMsINC code: MMs00073031
Type: Tautomer
Formula: C15H13N5S2
SMILES:   s1cc(nc1Nc1ccc(N)cc1)-c1n2C=CSc2nc1C
InChI:   InChI=1/C15H13N5S2/c1-9-13(20-6-7-21-15(20)17-9)12-8-22-14(19-12)18-11-4-2-10(16)3-5-11/h2-8H,16H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=89.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.436 g/mol  logS: -4.58864  SlogP: 4.17472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114759  Sterimol/B1: 2.25553  Sterimol/B2: 2.64353  Sterimol/B3: 2.89143
  Sterimol/B4: 7.82212  Sterimol/L: 17.5639 
 
 Surface and Volume Properties
  Accessible surface: 542.436  Positive charged surface: 277.276  Negative charged surface: 265.161  Volume: 289.75
  Hydrophobic surface: 405.569  Hydrophilic surface: 136.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00073030
ASINEX-ZINC00089095