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IFLAB-ZINC05255816

 MMsINC code: MMs02085591
Type: Neutral
Formula: C12H24N6O
SMILES:   OCCCNc1nc(nc(n1)NC(C)C)NC(C)C
InChI:   InChI=1/C12H24N6O/c1-8(2)14-11-16-10(13-6-5-7-19)17-12(18-11)15-9(3)4/h8-9,19H,5-7H2,1-4H3,(H3,13,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-70.8086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.365 g/mol  logS: -2.95287  SlogP: 1.3065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704356  Sterimol/B1: 2.12899  Sterimol/B2: 4.56031  Sterimol/B3: 5.191
  Sterimol/B4: 7.71854  Sterimol/L: 14.4438 
 
 Surface and Volume Properties
  Accessible surface: 569.842  Positive charged surface: 445.34  Negative charged surface: 124.502  Volume: 276.875
  Hydrophobic surface: 326.538  Hydrophilic surface: 243.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.