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PUBCHEM-ZINC00988122

 MMsINC code: MMs02750524
Type: Neutral
Formula: C10H14N4OS
SMILES:   S=C1NCC(=O)N1CC(Cn1ccnc1)C
InChI:   InChI=1/C10H14N4OS/c1-8(5-13-3-2-11-7-13)6-14-9(15)4-12-10(14)16/h2-3,7-8H,4-6H2,1H3,(H,12,16)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=28.2637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.315 g/mol  logS: -1.96556  SlogP: 0.5023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11761  Sterimol/B1: 3.13963  Sterimol/B2: 3.54877  Sterimol/B3: 3.74081
  Sterimol/B4: 5.39769  Sterimol/L: 13.0662 
 
 Surface and Volume Properties
  Accessible surface: 433.175  Positive charged surface: 299.869  Negative charged surface: 133.307  Volume: 222.625
  Hydrophobic surface: 243.672  Hydrophilic surface: 189.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.