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MAYBRIDGE-ZINC00094657

 MMsINC code: MMs02130831
Type: Neutral
Formula: C10H15N5S
SMILES:   S(C)C=1N=C(n2nc(cc2N=1)C(C)(C)C)N
InChI:   InChI=1/C10H15N5S/c1-10(2,3)6-5-7-12-9(16-4)13-8(11)15(7)14-6/h5H,1-4H3,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=51.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.331 g/mol  logS: -3.08246  SlogP: 1.7075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741204  Sterimol/B1: 2.21141  Sterimol/B2: 2.98999  Sterimol/B3: 4.89176
  Sterimol/B4: 6.25705  Sterimol/L: 13.3108 
 
 Surface and Volume Properties
  Accessible surface: 460.177  Positive charged surface: 282.403  Negative charged surface: 177.774  Volume: 226.125
  Hydrophobic surface: 250.245  Hydrophilic surface: 209.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.