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ASINEX-ZINC00526929

 MMsINC code: MMs00138061
Type: Neutral
Formula: C12H15N3
SMILES:   [nH]1nc(C)c(Cc2ccc(N)cc2)c1C
InChI:   InChI=1/C12H15N3/c1-8-12(9(2)15-14-8)7-10-3-5-11(13)6-4-10/h3-6H,7,13H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=51.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -1.97151  SlogP: 2.19951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126075  Sterimol/B1: 2.12548  Sterimol/B2: 3.35774  Sterimol/B3: 3.42982
  Sterimol/B4: 7.21827  Sterimol/L: 11.5838 
 
 Surface and Volume Properties
  Accessible surface: 414.592  Positive charged surface: 270.802  Negative charged surface: 143.79  Volume: 210.625
  Hydrophobic surface: 287.842  Hydrophilic surface: 126.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.