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IBS-ZINC00028935

 MMsINC code: MMs01728444
Type: Neutral
Formula: C17H15N5OS
SMILES:   Sc1nnc(n1\N=C\c1cccc(CC=C)c1O)-c1ncccc1
InChI:   InChI=1/C17H15N5OS/c1-2-6-12-7-5-8-13(15(12)23)11-19-22-16(20-21-17(22)24)14-9-3-4-10-18-14/h2-5,7-11,23H,1,6H2,(H,21,24)/b19-11+

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Potential Energy
Epot(MMFF94)=112.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.407 g/mol  logS: -5.69678  SlogP: 2.94507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14634  Sterimol/B1: 2.63043  Sterimol/B2: 3.49708  Sterimol/B3: 5.88408
  Sterimol/B4: 8.73416  Sterimol/L: 14.2963 
 
 Surface and Volume Properties
  Accessible surface: 585.794  Positive charged surface: 327.962  Negative charged surface: 257.832  Volume: 316.25
  Hydrophobic surface: 392.186  Hydrophilic surface: 193.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.