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ENAMINE-ZINC02625736

 MMsINC code: MMs01258580
Type: Neutral
Formula: C17H20N4O3
SMILES:   o1c(nnc1CN1C(=O)C(NC1=O)(CC(C)C)C)-c1ccccc1
InChI:   InChI=1/C17H20N4O3/c1-11(2)9-17(3)15(22)21(16(23)18-17)10-13-19-20-14(24-13)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,18,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=56.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -5.48787  SlogP: 2.8596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110335  Sterimol/B1: 2.04991  Sterimol/B2: 3.76619  Sterimol/B3: 5.54641
  Sterimol/B4: 6.58471  Sterimol/L: 15.023 
 
 Surface and Volume Properties
  Accessible surface: 581.47  Positive charged surface: 341.627  Negative charged surface: 239.843  Volume: 310.5
  Hydrophobic surface: 381.358  Hydrophilic surface: 200.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.