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SIAL-ZINC05349503

 MMsINC code: MMs03929904
Type: Neutral
Formula: C9H9N5S
SMILES:   S(CCCC#N)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H9N5S/c10-3-1-2-4-15-9-7-8(12-5-11-7)13-6-14-9/h5-6H,1-2,4H2,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=26.0444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.272 g/mol  logS: -3.26566  SlogP: 1.74878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160882  Sterimol/B1: 2.30849  Sterimol/B2: 2.37425  Sterimol/B3: 2.37626
  Sterimol/B4: 6.29434  Sterimol/L: 15.1697 
 
 Surface and Volume Properties
  Accessible surface: 427.149  Positive charged surface: 308.328  Negative charged surface: 118.822  Volume: 199.125
  Hydrophobic surface: 203.044  Hydrophilic surface: 224.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.