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IFLAB-ZINC05255902

 MMsINC code: MMs02085660
Type: Neutral
Formula: C15H22N6O
SMILES:   O(CC)c1ccccc1Nc1nc(nc(n1)NCC)NCC
InChI:   InChI=1/C15H22N6O/c1-4-16-13-19-14(17-5-2)21-15(20-13)18-11-9-7-8-10-12(11)22-6-3/h7-10H,4-6H2,1-3H3,(H3,16,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=-27.2707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.382 g/mol  logS: -4.50067  SlogP: 2.8775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567902  Sterimol/B1: 2.13609  Sterimol/B2: 2.55527  Sterimol/B3: 4.13971
  Sterimol/B4: 11.2396  Sterimol/L: 14.3834 
 
 Surface and Volume Properties
  Accessible surface: 600.571  Positive charged surface: 451.644  Negative charged surface: 148.927  Volume: 301.75
  Hydrophobic surface: 403.805  Hydrophilic surface: 196.766
 
 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.