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ASINEX-ZINC04498481

 MMsINC code: MMs00343552
Type: Neutral
Formula: C11H12N4OS
SMILES:   S1\C(\NC(=O)C1Cc1ccccc1)=N/C(N)=N
InChI:   InChI=1/C11H12N4OS/c12-10(13)15-11-14-9(16)8(17-11)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H4,12,13,14,15,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-23.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.31 g/mol  logS: -3.80652  SlogP: 0.71014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030552  Sterimol/B1: 2.48981  Sterimol/B2: 3.21207  Sterimol/B3: 3.45376
  Sterimol/B4: 5.7885  Sterimol/L: 14.8285 
 
 Surface and Volume Properties
  Accessible surface: 459.379  Positive charged surface: 262.772  Negative charged surface: 196.608  Volume: 223.75
  Hydrophobic surface: 222.947  Hydrophilic surface: 236.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.