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IBS-ZINC00549933

 MMsINC code: MMs01753769
Type: Neutral
Formula: C17H16N4OS
SMILES:   Sc1nnc(n1\N=C/c1ccccc1C)-c1ccc(OC)cc1
InChI:   InChI=1/C17H16N4OS/c1-12-5-3-4-6-14(12)11-18-21-16(19-20-17(21)23)13-7-9-15(22-2)10-8-13/h3-11H,1-2H3,(H,20,23)/b18-11-

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Potential Energy
Epot(MMFF94)=182.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -6.71421  SlogP: 3.43302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247924  Sterimol/B1: 2.29493  Sterimol/B2: 3.14336  Sterimol/B3: 5.76836
  Sterimol/B4: 8.15396  Sterimol/L: 14.2612 
 
 Surface and Volume Properties
  Accessible surface: 528.391  Positive charged surface: 300.569  Negative charged surface: 227.822  Volume: 301
  Hydrophobic surface: 391.891  Hydrophilic surface: 136.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.