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IBS-ZINC04795775

 MMsINC code: MMs01894267
Type: Neutral
Formula: C10H19N7S
SMILES:   S=C(N(CC)c1nc(nc(n1)NCC)NCC)N
InChI:   InChI=1/C10H19N7S/c1-4-12-8-14-9(13-5-2)16-10(15-8)17(6-3)7(11)18/h4-6H2,1-3H3,(H2,11,18)(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-42.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.377 g/mol  logS: -4.14529  SlogP: 0.8051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402233  Sterimol/B1: 1.97104  Sterimol/B2: 2.50512  Sterimol/B3: 2.95237
  Sterimol/B4: 9.5814  Sterimol/L: 12.8198 
 
 Surface and Volume Properties
  Accessible surface: 519.105  Positive charged surface: 383.434  Negative charged surface: 135.671  Volume: 256.125
  Hydrophobic surface: 263.415  Hydrophilic surface: 255.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.