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ASINEX-ZINC00347835

 MMsINC code: MMs00122053
Type: Neutral
Formula: C12H22N6O
SMILES:   O(N=C(C)C)c1nc(nc(n1)NCC)NC(CC)C
InChI:   InChI=1/C12H22N6O/c1-6-9(5)14-11-15-10(13-7-2)16-12(17-11)19-18-8(3)4/h9H,6-7H2,1-5H3,(H2,13,14,15,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-26.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.349 g/mol  logS: -3.54335  SlogP: 2.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11686  Sterimol/B1: 2.27645  Sterimol/B2: 5.22227  Sterimol/B3: 6.01957
  Sterimol/B4: 7.03552  Sterimol/L: 13.5402 
 
 Surface and Volume Properties
  Accessible surface: 583.266  Positive charged surface: 433.083  Negative charged surface: 150.183  Volume: 272.5
  Hydrophobic surface: 405.434  Hydrophilic surface: 177.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.