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ASINEX-ZINC00530076

 MMsINC code: MMs00138220
Type: Neutral
Formula: C13H19N3O
SMILES:   Oc1nn(c2nc(cc(c12)C)C)C(CCC)C
InChI:   InChI=1/C13H19N3O/c1-5-6-10(4)16-12-11(13(17)15-16)8(2)7-9(3)14-12/h7,10H,5-6H2,1-4H3,(H,15,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=46.5255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -3.64856  SlogP: 3.21034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10745  Sterimol/B1: 2.44401  Sterimol/B2: 4.97902  Sterimol/B3: 5.39436
  Sterimol/B4: 5.59137  Sterimol/L: 13.9888 
 
 Surface and Volume Properties
  Accessible surface: 485.725  Positive charged surface: 330.975  Negative charged surface: 148.63  Volume: 241.625
  Hydrophobic surface: 369.541  Hydrophilic surface: 116.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.