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ASINEX-ZINC05001247

MMsINC code: MMs00430379

Type: Neutral
Formula: C14H17N3O2
SMILES:   O(C(=O)c1n(c2c(n(cc2)C)c1)CCC#N)C(C)C
InChI:   InChI=1/C14H17N3O2/c1-10(2)19-14(18)13-9-12-11(5-8-16(12)3)17(13)7-4-6-15/h5,8-10H,4,7H2,1-3H3

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Potential Energy
Epot(MMFF94)=24.8727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -1.32318  SlogP: 3.08428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697939  Sterimol/B1: 2.10898  Sterimol/B2: 3.11153  Sterimol/B3: 4.82164
  Sterimol/B4: 7.28683  Sterimol/L: 14.0851 
 
 Surface and Volume Properties
  Accessible surface: 500.933  Positive charged surface: 317.036  Negative charged surface: 183.897  Volume: 262
  Hydrophobic surface: 331.002  Hydrophilic surface: 169.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.