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PUBCHEM-ZINC06413402

 MMsINC code: MMs03715884
Type: Neutral
Formula: C7H10N4S
SMILES:   s1ccc(C)c1\C=N/N=C(N)N
InChI:   InChI=1/C7H10N4S/c1-5-2-3-12-6(5)4-10-11-7(8)9/h2-4H,1H3,(H4,8,9,11)/b10-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.251 g/mol  logS: -1.88536  SlogP: 0.66382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00817135  Sterimol/B1: 2.18007  Sterimol/B2: 2.51188  Sterimol/B3: 2.51599
  Sterimol/B4: 6.02453  Sterimol/L: 11.7291 
 
 Surface and Volume Properties
  Accessible surface: 378.041  Positive charged surface: 242.375  Negative charged surface: 135.666  Volume: 170
  Hydrophobic surface: 207.164  Hydrophilic surface: 170.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.