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PUBCHEM-ZINC05848583

 MMsINC code: MMs03415298
Type: Neutral
Formula: C9H13N3S
SMILES:   S(\C(=N/c1ccccc1)\N)CCN
InChI:   InChI=1/C9H13N3S/c10-6-7-13-9(11)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12)

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Potential Energy
Epot(MMFF94)=22.5903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.29 g/mol  logS: -2.52693  SlogP: 1.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090501  Sterimol/B1: 2.28248  Sterimol/B2: 3.2489  Sterimol/B3: 3.43365
  Sterimol/B4: 5.98471  Sterimol/L: 12.7806 
 
 Surface and Volume Properties
  Accessible surface: 416.202  Positive charged surface: 283.874  Negative charged surface: 132.328  Volume: 192.625
  Hydrophobic surface: 259.827  Hydrophilic surface: 156.375
 
 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


MMs03415299
PUBCHEM-ZINC05848583