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NCID-ZINC01737337

 MMsINC code: MMs02358312
Type: Neutral
Formula: C13H25N5S
SMILES:   S(CCCC)c1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C13H25N5S/c1-6-7-8-19-13-17-11(14-9(2)3)16-12(18-13)15-10(4)5/h9-10H,6-8H2,1-5H3,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-62.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.444 g/mol  logS: -5.22278  SlogP: 3.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585555  Sterimol/B1: 2.11145  Sterimol/B2: 3.21898  Sterimol/B3: 3.51763
  Sterimol/B4: 9.50969  Sterimol/L: 16.2375 
 
 Surface and Volume Properties
  Accessible surface: 585.283  Positive charged surface: 421.953  Negative charged surface: 163.33  Volume: 294.375
  Hydrophobic surface: 360.767  Hydrophilic surface: 224.516
 
 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.