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ASINEX-ZINC00037420

 MMsINC code: MMs00061864
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C(=O)c1c(nn(c1N)-c1ccccc1)C)CC
InChI:   InChI=1/C13H15N3O2/c1-3-18-13(17)11-9(2)15-16(12(11)14)10-7-5-4-6-8-10/h4-8H,3,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=85.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.59326  SlogP: 1.93962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044857  Sterimol/B1: 2.29468  Sterimol/B2: 2.88368  Sterimol/B3: 4.50847
  Sterimol/B4: 6.72038  Sterimol/L: 15.4433 
 
 Surface and Volume Properties
  Accessible surface: 493.658  Positive charged surface: 287.795  Negative charged surface: 205.863  Volume: 239.125
  Hydrophobic surface: 386.408  Hydrophilic surface: 107.25
 
 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.