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IBS-ZINC05485408

 MMsINC code: MMs01952907
Type: Neutral
Formula: C12H9N5OS
SMILES:   s1cccc1C(=O)Nc1cc(-n2nnnc2)ccc1
InChI:   InChI=1/C12H9N5OS/c18-12(11-5-2-6-19-11)14-9-3-1-4-10(7-9)17-8-13-15-16-17/h1-8H,(H,14,18)

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Potential Energy
Epot(MMFF94)=62.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.304 g/mol  logS: -2.82999  SlogP: 1.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118773  Sterimol/B1: 2.255  Sterimol/B2: 2.44124  Sterimol/B3: 3.09819
  Sterimol/B4: 7.38508  Sterimol/L: 14.8871 
 
 Surface and Volume Properties
  Accessible surface: 465.948  Positive charged surface: 188.506  Negative charged surface: 244.117  Volume: 234.125
  Hydrophobic surface: 377.319  Hydrophilic surface: 88.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.