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ASINEX-ZINC00053738

 MMsINC code: MMs00065928
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(Nc1cc(C)c(cc1)C)Cn1ccnc1
InChI:   InChI=1/C13H15N3O/c1-10-3-4-12(7-11(10)2)15-13(17)8-16-6-5-14-9-16/h3-7,9H,8H2,1-2H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=58.5013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -2.82738  SlogP: 2.40504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055782  Sterimol/B1: 2.65425  Sterimol/B2: 3.22893  Sterimol/B3: 3.52906
  Sterimol/B4: 5.25601  Sterimol/L: 14.2873 
 
 Surface and Volume Properties
  Accessible surface: 471.015  Positive charged surface: 325.57  Negative charged surface: 145.445  Volume: 232.75
  Hydrophobic surface: 396.585  Hydrophilic surface: 74.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.