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MAYBRIDGE-ZINC00129821

 MMsINC code: MMs02137011
Type: Neutral
Formula: C16H20N4O2
SMILES:   o1nc(C)c(NC(=O)N2CCN(CC2)C)c1-c1ccccc1
InChI:   InChI=1/C16H20N4O2/c1-12-14(15(22-18-12)13-6-4-3-5-7-13)17-16(21)20-10-8-19(2)9-11-20/h3-7H,8-11H2,1-2H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=96.9414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -2.72385  SlogP: 2.42932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569199  Sterimol/B1: 2.28185  Sterimol/B2: 2.68131  Sterimol/B3: 4.23884
  Sterimol/B4: 8.73923  Sterimol/L: 15.711 
 
 Surface and Volume Properties
  Accessible surface: 536.965  Positive charged surface: 376.768  Negative charged surface: 160.197  Volume: 291.875
  Hydrophobic surface: 486.715  Hydrophilic surface: 50.25
 
 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


MMs02137012
MAYBRIDGE-ZINC00129821