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ASINEX-ZINC00347831

 MMsINC code: MMs00122052
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-26.8883 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: 0.148135  Sterimol/B1: 1.98641  Sterimol/B2: 5.69881  Sterimol/B3: 5.87327
  Sterimol/B4: 7.10076  Sterimol/L: 13.507 
 
 Surface and Volume Properties
  Accessible surface: 586.417  Positive charged surface: 434.051  Negative charged surface: 152.365  Volume: 271.875
  Hydrophobic surface: 408.901  Hydrophilic surface: 177.516
 
 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.