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PUBCHEM-ZINC05541857

 MMsINC code: MMs03302369
Type: Neutral
Formula: C10H13N3OS
SMILES:   S=C(N\N=C(\C)/c1cc(ccc1O)C)N
InChI:   InChI=1/C10H13N3OS/c1-6-3-4-9(14)8(5-6)7(2)12-13-10(11)15/h3-5,14H,1-2H3,(H3,11,13,15)/b12-7+

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Potential Energy
Epot(MMFF94)=52.2026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.3 g/mol  logS: -2.98909  SlogP: 1.25782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148332  Sterimol/B1: 2.30715  Sterimol/B2: 2.50578  Sterimol/B3: 3.44801
  Sterimol/B4: 5.40483  Sterimol/L: 14.5503 
 
 Surface and Volume Properties
  Accessible surface: 438.73  Positive charged surface: 242.418  Negative charged surface: 196.312  Volume: 212.375
  Hydrophobic surface: 250.197  Hydrophilic surface: 188.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.