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ENAMINE-ZINC04979313

 MMsINC code: MMs01571282
Type: Neutral
Formula: C9H9N5S
SMILES:   S=C(N\N=C\1/N=C(N)c2c/1cccc2)N
InChI:   InChI=1/C9H9N5S/c10-7-5-3-1-2-4-6(5)8(12-7)13-14-9(11)15/h1-4H,(H2,10,12,13)(H3,11,14,15)

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Potential Energy
Epot(MMFF94)=28.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.272 g/mol  logS: -3.42145  SlogP: -0.0997  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.2287e-08  Sterimol/B1: 2.33137  Sterimol/B2: 2.33463  Sterimol/B3: 3.46594
  Sterimol/B4: 6.46079  Sterimol/L: 13.635 
 
 Surface and Volume Properties
  Accessible surface: 424.542  Positive charged surface: 232.106  Negative charged surface: 192.435  Volume: 197.375
  Hydrophobic surface: 161.016  Hydrophilic surface: 263.526
 
 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.