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NCID-ZINC05766351

 MMsINC code: MMs02496827
Type: Neutral
Formula: C19H23N3O10
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1cc(O)c2c1N=C(OC)N(C)C2=
O
InChI:   InChI=1/C19H23N3O10/c1-8(23)30-12-7-29-18(15(32-10(3)25)14(12)31-9(2)24)22-6-11(26)13-16(22)20-19(28-5)21(4)17(13)27/h6,12,14-15,18,26H,7H2,1-5H3/t12-,14+,15+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=73.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.404 g/mol  logS: -1.86762  SlogP: 0.3326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316926  Sterimol/B1: 1.969  Sterimol/B2: 3.61755  Sterimol/B3: 7.54164
  Sterimol/B4: 10.6468  Sterimol/L: 15.2574 
 
 Surface and Volume Properties
  Accessible surface: 699.786  Positive charged surface: 470.706  Negative charged surface: 229.08  Volume: 385.875
  Hydrophobic surface: 483.748  Hydrophilic surface: 216.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.