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ASINEX-ZINC00252685

 MMsINC code: MMs00100029
Type: Neutral
Formula: C13H17N3
SMILES:   n1n(-c2ccccc2)c(N)cc1C(C)(C)C
InChI:   InChI=1/C13H17N3/c1-13(2,3)11-9-12(14)16(15-11)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=80.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -2.48963  SlogP: 2.752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782468  Sterimol/B1: 2.30131  Sterimol/B2: 4.36565  Sterimol/B3: 4.69511
  Sterimol/B4: 4.92208  Sterimol/L: 13.4696 
 
 Surface and Volume Properties
  Accessible surface: 452.408  Positive charged surface: 275.849  Negative charged surface: 176.559  Volume: 228.625
  Hydrophobic surface: 344.598  Hydrophilic surface: 107.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.