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IFLAB-ZINC05250493

 MMsINC code: MMs02082137
Type: Neutral
Formula: C13H20N6
SMILES:   n1cnc2n(nnc2c1NC1CCCCC1C)CC
InChI:   InChI=1/C13H20N6/c1-3-19-13-11(17-18-19)12(14-8-15-13)16-10-7-5-4-6-9(10)2/h8-10H,3-7H2,1-2H3,(H,14,15,16)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=41.0308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.345 g/mol  logS: -2.82587  SlogP: 2.4982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120881  Sterimol/B1: 3.58903  Sterimol/B2: 3.83804  Sterimol/B3: 4.13688
  Sterimol/B4: 4.77105  Sterimol/L: 14.796 
 
 Surface and Volume Properties
  Accessible surface: 499.933  Positive charged surface: 368.576  Negative charged surface: 131.357  Volume: 259
  Hydrophobic surface: 353.555  Hydrophilic surface: 146.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.