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FDA-ZINC03830972

 MMsINC code: MMs01726891
Type: Tautomer
Formula: C19H21N3O5
SMILES:   o1nc2c(n1)cccc2C1C(C(OC(C)C)=O)C(=NC(=C)C1C(OC)=O)C
InChI:   InChI=1/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,14-16H,3H2,1-2,4-5H3/t14-,15-,16+/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=141.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -3.87694  SlogP: 2.6516  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.316546  Sterimol/B1: 4.11588  Sterimol/B2: 5.33352  Sterimol/B3: 5.73716
  Sterimol/B4: 6.34427  Sterimol/L: 13.9142 
 
 Surface and Volume Properties
  Accessible surface: 595.346  Positive charged surface: 391.837  Negative charged surface: 203.509  Volume: 338.5
  Hydrophobic surface: 400.236  Hydrophilic surface: 195.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01726888
FDA-ZINC03830972