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NCID-ZINC05941704

 MMsINC code: MMs02512588
Type: Neutral
Formula: C17H19N3O5
SMILES:   O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(O)C1c1ccccc1
InChI:   InChI=1/C17H19N3O5/c1-10-8-19(17(22)18-15(10)21)14-7-12-13(25-14)9-24-16(20(12)23)11-5-3-2-4-6-11/h2-6,8,12-14,16,23H,7,9H2,1H3,(H,18,21,22)/t12-,13+,14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=61.0868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.355 g/mol  logS: -2.20843  SlogP: 1.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655721  Sterimol/B1: 3.30054  Sterimol/B2: 4.46752  Sterimol/B3: 4.5217
  Sterimol/B4: 4.86175  Sterimol/L: 17.4924 
 
 Surface and Volume Properties
  Accessible surface: 560.868  Positive charged surface: 354.834  Negative charged surface: 206.034  Volume: 306.75
  Hydrophobic surface: 405.855  Hydrophilic surface: 155.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.