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PUBCHEM-ZINC03787660

 MMsINC code: MMs03076198
Type: Neutral
Formula: C17H19N3O5
SMILES:   O1C(C=CC1N1C=C(C)C(=O)NC1=O)COC(=O)C=1CC=CN(C=1)C
InChI:   InChI=1/C17H19N3O5/c1-11-8-20(17(23)18-15(11)21)14-6-5-13(25-14)10-24-16(22)12-4-3-7-19(2)9-12/h3,5-9,13-14H,4,10H2,1-2H3,(H,18,21,23)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=41.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.355 g/mol  logS: -1.89359  SlogP: 0.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962782  Sterimol/B1: 2.65548  Sterimol/B2: 3.1659  Sterimol/B3: 4.26659
  Sterimol/B4: 7.78021  Sterimol/L: 15.2878 
 
 Surface and Volume Properties
  Accessible surface: 573.173  Positive charged surface: 380.584  Negative charged surface: 192.589  Volume: 314.25
  Hydrophobic surface: 397.947  Hydrophilic surface: 175.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.