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ACDBLOCKS-ZINC00165513

 MMsINC code: MMs00000136
Type: Neutral
Formula: C13H17N3
SMILES:   [nH]1nc(cc1N)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C13H17N3/c1-13(2,3)10-6-4-9(5-7-10)11-8-12(14)16-15-11/h4-8H,1-3H3,(H3,14,15,16)

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Potential Energy
Epot(MMFF94)=68.0319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -4.26782  SlogP: 2.9564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472926  Sterimol/B1: 2.37526  Sterimol/B2: 3.31218  Sterimol/B3: 4.13525
  Sterimol/B4: 4.87397  Sterimol/L: 14.4041 
 
 Surface and Volume Properties
  Accessible surface: 449.032  Positive charged surface: 282.931  Negative charged surface: 166.101  Volume: 228.625
  Hydrophobic surface: 270.686  Hydrophilic surface: 178.346
 
 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.