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OTAVA-ZINC05453852

 MMsINC code: MMs02597207
Type: Neutral
Formula: C10H13N3S
SMILES:   S\C(=N/N=C\c1ccc(cc1)CC)\N
InChI:   InChI=1/C10H13N3S/c1-2-8-3-5-9(6-4-8)7-12-13-10(11)14/h3-7H,2H2,1H3,(H3,11,13,14)/b12-7-

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Potential Energy
Epot(MMFF94)=68.1688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -4.00457  SlogP: 1.82737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314132  Sterimol/B1: 2.08852  Sterimol/B2: 2.67872  Sterimol/B3: 3.44629
  Sterimol/B4: 5.73556  Sterimol/L: 14.0102 
 
 Surface and Volume Properties
  Accessible surface: 436.193  Positive charged surface: 268.606  Negative charged surface: 167.586  Volume: 206.375
  Hydrophobic surface: 249.764  Hydrophilic surface: 186.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.