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PUBCHEM-ZINC02952883

 MMsINC code: MMs02965879
Type: Neutral
Formula: C19H19N3O5
SMILES:   O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(OC)cc1OC)c(cnc2C)CO
InChI:   InChI=1/C19H19N3O5/c1-10-17-13(11(9-23)8-21-10)7-14(18(20)24)19(27-17)22-15-5-4-12(25-2)6-16(15)26-3/h4-8,23H,9H2,1-3H3,(H2,20,24)/b22-19-

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Potential Energy
Epot(MMFF94)=103.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.377 g/mol  logS: -3.90481  SlogP: 2.15722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154526  Sterimol/B1: 2.26402  Sterimol/B2: 3.7823  Sterimol/B3: 4.96831
  Sterimol/B4: 9.00444  Sterimol/L: 16.559 
 
 Surface and Volume Properties
  Accessible surface: 614.277  Positive charged surface: 465.44  Negative charged surface: 148.837  Volume: 336.375
  Hydrophobic surface: 424.705  Hydrophilic surface: 189.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.