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OTAVA-ZINC05034643

 MMsINC code: MMs02588826
Type: Neutral
Formula: C11H8N6OS
SMILES:   s1ccnc1NC(=O)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C11H8N6OS/c18-10(14-11-12-5-6-19-11)8-1-3-9(4-2-8)17-7-13-15-16-17/h1-7H,(H,12,14,18)

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Potential Energy
Epot(MMFF94)=63.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.292 g/mol  logS: -2.49469  SlogP: 1.3711  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.58066e-07  Sterimol/B1: 2.17801  Sterimol/B2: 2.19199  Sterimol/B3: 2.47803
  Sterimol/B4: 5.25032  Sterimol/L: 16.5473 
 
 Surface and Volume Properties
  Accessible surface: 456.421  Positive charged surface: 208.407  Negative charged surface: 214.888  Volume: 228.5
  Hydrophobic surface: 340.042  Hydrophilic surface: 116.379
 
 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.