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NCID-ZINC05085833

 MMsINC code: MMs02439077
Type: Neutral
Formula: C9H10N4O2S
SMILES:   S=C(N\N=C/c1ncc(OC(=O)C)cc1)N
InChI:   InChI=1/C9H10N4O2S/c1-6(14)15-8-3-2-7(11-5-8)4-12-13-9(10)16/h2-5H,1H3,(H3,10,13,16)/b12-4-

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Potential Energy
Epot(MMFF94)=55.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.271 g/mol  logS: -1.81926  SlogP: 0.174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190934  Sterimol/B1: 2.82864  Sterimol/B2: 2.94401  Sterimol/B3: 4.29328
  Sterimol/B4: 5.69287  Sterimol/L: 14.4898 
 
 Surface and Volume Properties
  Accessible surface: 452.946  Positive charged surface: 264.802  Negative charged surface: 188.144  Volume: 208.25
  Hydrophobic surface: 217.709  Hydrophilic surface: 235.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.