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CHEMBRIDGE-ZINC02094978

 MMsINC code: MMs00702276
Type: Neutral
Formula: C8H15N5OS
SMILES:   S=C1NC(CCCNC(N)=N)C(=O)N1C
InChI:   InChI=1/C8H15N5OS/c1-13-6(14)5(12-8(13)15)3-2-4-11-7(9)10/h5H,2-4H2,1H3,(H,12,15)(H4,9,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-30.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.308 g/mol  logS: -1.99353  SlogP: -1.03523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509242  Sterimol/B1: 3.10297  Sterimol/B2: 3.29602  Sterimol/B3: 3.79822
  Sterimol/B4: 5.10371  Sterimol/L: 14.9877 
 
 Surface and Volume Properties
  Accessible surface: 454.779  Positive charged surface: 308.53  Negative charged surface: 146.249  Volume: 211
  Hydrophobic surface: 171.875  Hydrophilic surface: 282.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00702277
CHEMBRIDGE-ZINC02094978