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ASINEX-ZINC04993217

 MMsINC code: MMs00425611
Type: Neutral
Formula: C12H13N3OS
SMILES:   S(Cc1ccc(cc1)C)C=1NC(N)=CC(=O)N=1
InChI:   InChI=1/C12H13N3OS/c1-8-2-4-9(5-3-8)7-17-12-14-10(13)6-11(16)15-12/h2-6H,7H2,1H3,(H3,13,14,15,16)

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Potential Energy
Epot(MMFF94)=2.30448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.322 g/mol  logS: -4.00238  SlogP: 1.78052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053086  Sterimol/B1: 3.21819  Sterimol/B2: 3.61738  Sterimol/B3: 3.61829
  Sterimol/B4: 5.07541  Sterimol/L: 15.911 
 
 Surface and Volume Properties
  Accessible surface: 479.45  Positive charged surface: 280.655  Negative charged surface: 198.795  Volume: 231.5
  Hydrophobic surface: 276.934  Hydrophilic surface: 202.516
 
 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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Ions/Tautomers related molecules: no related molecules available.