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NCID-ZINC05541160

 MMsINC code: MMs02471890
Type: Neutral
Formula: C13H17N3O3
SMILES:   OC(=O)C1N(CCC1)C(=O)c1nccc(N(C)C)c1
InChI:   InChI=1/C13H17N3O3/c1-15(2)9-5-6-14-10(8-9)12(17)16-7-3-4-11(16)13(18)19/h5-6,8,11H,3-4,7H2,1-2H3,(H,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=85.8547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -0.79543  SlogP: 0.8368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394912  Sterimol/B1: 3.23025  Sterimol/B2: 3.2377  Sterimol/B3: 4.27303
  Sterimol/B4: 5.07384  Sterimol/L: 14.2785 
 
 Surface and Volume Properties
  Accessible surface: 489.032  Positive charged surface: 379.679  Negative charged surface: 109.353  Volume: 248.75
  Hydrophobic surface: 367.417  Hydrophilic surface: 121.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02471891
NCID-ZINC05541160