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NCID-ZINC02035545

 MMsINC code: MMs02378841
Type: Neutral
Formula: C8H11N3OS
SMILES:   S1c2nc(nc(c2CCC1O)C)N
InChI:   InChI=1/C8H11N3OS/c1-4-5-2-3-6(12)13-7(5)11-8(9)10-4/h6,12H,2-3H2,1H3,(H2,9,10,11)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-10.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.262 g/mol  logS: -2.32024  SlogP: 0.72389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579439  Sterimol/B1: 1.969  Sterimol/B2: 2.68705  Sterimol/B3: 3.19845
  Sterimol/B4: 6.67393  Sterimol/L: 11.4525 
 
 Surface and Volume Properties
  Accessible surface: 373.596  Positive charged surface: 244.983  Negative charged surface: 128.612  Volume: 174.75
  Hydrophobic surface: 168.432  Hydrophilic surface: 205.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.