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ASINEX-ZINC00045339

 MMsINC code: MMs00063928
Type: Neutral
Formula: C13H17N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1c(nn(C)c1N)C
InChI:   InChI=1/C13H17N3O2/c1-8-12(13(14)16(2)15-8)9-5-6-10(17-3)11(7-9)18-4/h5-7H,14H2,1-4H3

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Potential Energy
Epot(MMFF94)=85.1023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -2.5876  SlogP: 2.35412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146952  Sterimol/B1: 2.32412  Sterimol/B2: 3.18413  Sterimol/B3: 5.64176
  Sterimol/B4: 6.05561  Sterimol/L: 14.3717 
 
 Surface and Volume Properties
  Accessible surface: 482.828  Positive charged surface: 381.708  Negative charged surface: 101.121  Volume: 245.75
  Hydrophobic surface: 402.36  Hydrophilic surface: 80.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.