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OTAVA-ZINC05453813

 MMsINC code: MMs02597192
Type: Neutral
Formula: C9H11N3S
SMILES:   S\C(=N/N=C\c1cc(ccc1)C)\N
InChI:   InChI=1/C9H11N3S/c1-7-3-2-4-8(5-7)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)/b11-6-

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Potential Energy
Epot(MMFF94)=67.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.274 g/mol  logS: -3.48935  SlogP: 1.57342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00850354  Sterimol/B1: 2.05042  Sterimol/B2: 2.48323  Sterimol/B3: 4.12795
  Sterimol/B4: 4.35277  Sterimol/L: 13.3498 
 
 Surface and Volume Properties
  Accessible surface: 400.434  Positive charged surface: 239.602  Negative charged surface: 160.833  Volume: 186.25
  Hydrophobic surface: 241.815  Hydrophilic surface: 158.619
 
 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.