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MAYBRIDGE-ZINC04336967

 MMsINC code: MMs02169037
Type: Neutral
Formula: C9H13N7S+2
SMILES:   s1cccc1-c1n[nH]c(NC(=[NH2+])NC(=[NH2+])N)c1
InChI:   InChI=1/C9H11N7S/c10-8(11)14-9(12)13-7-4-5(15-16-7)6-2-1-3-17-6/h1-4H,(H7,10,11,12,13,14,15,16)/p+2

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Potential Energy
Epot(MMFF94)=-87.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.318 g/mol  logS: -2.88048  SlogP: -2.6714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471773  Sterimol/B1: 2.73961  Sterimol/B2: 3.25437  Sterimol/B3: 3.77955
  Sterimol/B4: 4.2634  Sterimol/L: 15.5012 
 
 Surface and Volume Properties
  Accessible surface: 464.212  Positive charged surface: 310.85  Negative charged surface: 153.362  Volume: 222.25
  Hydrophobic surface: 192.726  Hydrophilic surface: 271.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 5
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02169038
MAYBRIDGE-ZINC04336967


MMs02169039
MAYBRIDGE-ZINC04336967