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IFLAB-ZINC04941867

 MMsINC code: MMs02069023
Type: Neutral
Formula: C14H22N6
SMILES:   n1cnc2n(nnc2c1NC1CC(CC(C1)C)(C)C)C
InChI:   InChI=1/C14H22N6/c1-9-5-10(7-14(2,3)6-9)17-12-11-13(16-8-15-12)20(4)19-18-11/h8-10H,5-7H2,1-4H3,(H,15,16,17)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=86.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.372 g/mol  logS: -3.84255  SlogP: 2.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156495  Sterimol/B1: 2.45896  Sterimol/B2: 3.79051  Sterimol/B3: 4.12325
  Sterimol/B4: 6.77115  Sterimol/L: 14.1341 
 
 Surface and Volume Properties
  Accessible surface: 500.51  Positive charged surface: 376.07  Negative charged surface: 124.44  Volume: 273
  Hydrophobic surface: 343.133  Hydrophilic surface: 157.377
 
 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.