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AURORAFEINCHEMIE-ZINC01635499

 MMsINC code: MMs00448684
Type: Neutral
Formula: C10H19N5S
SMILES:   S(C)c1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-61.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.363 g/mol  logS: -4.17858  SlogP: 2.2341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731626  Sterimol/B1: 2.1519  Sterimol/B2: 3.65966  Sterimol/B3: 4.61069
  Sterimol/B4: 6.42705  Sterimol/L: 14.1434 
 
 Surface and Volume Properties
  Accessible surface: 493.572  Positive charged surface: 332.992  Negative charged surface: 160.58  Volume: 242.75
  Hydrophobic surface: 285.805  Hydrophilic surface: 207.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.