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MAYBRIDGE-ZINC01025866

 MMsINC code: MMs02148401
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(CC)c1ccc(NC(=O)c2nn(C)c(c2)C)cc1
InChI:   InChI=1/C14H17N3O2/c1-4-19-12-7-5-11(6-8-12)15-14(18)13-9-10(2)17(3)16-13/h5-9H,4H2,1-3H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=67.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.52882  SlogP: 2.73872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016212  Sterimol/B1: 2.67597  Sterimol/B2: 2.86112  Sterimol/B3: 3.47068
  Sterimol/B4: 4.82953  Sterimol/L: 17.445 
 
 Surface and Volume Properties
  Accessible surface: 526.938  Positive charged surface: 358.004  Negative charged surface: 168.935  Volume: 255.75
  Hydrophobic surface: 422.211  Hydrophilic surface: 104.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.