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IBS-ZINC04919365

 MMsINC code: MMs01907692
Type: Neutral
Formula: C12H14N4OS
SMILES:   S1\C(\NC(=O)C1Cc1ccc(cc1)C)=N/C(N)=N
InChI:   InChI=1/C12H14N4OS/c1-7-2-4-8(5-3-7)6-9-10(17)15-12(18-9)16-11(13)14/h2-5,9H,6H2,1H3,(H4,13,14,15,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -4.28044  SlogP: 1.01856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280464  Sterimol/B1: 2.51251  Sterimol/B2: 2.87555  Sterimol/B3: 3.48427
  Sterimol/B4: 5.95179  Sterimol/L: 15.8021 
 
 Surface and Volume Properties
  Accessible surface: 486.522  Positive charged surface: 287.696  Negative charged surface: 198.826  Volume: 240.375
  Hydrophobic surface: 254.421  Hydrophilic surface: 232.101
 
 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.