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PUBCHEM-ZINC05930140

 MMsINC code: MMs03448931
Type: Neutral
Formula: C19H20FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CC2(CC2)C(N)C1)C
InChI:   InChI=1/C19H20FN3O4/c1-9-7-27-17-14-10(16(24)11(18(25)26)5-23(9)14)4-12(20)15(17)22-6-13(21)19(8-22)2-3-19/h4-5,9,13H,2-3,6-8,21H2,1H3,(H,25,26)/t9-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.384 g/mol  logS: -3.13633  SlogP: 1.5053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877526  Sterimol/B1: 2.56875  Sterimol/B2: 2.81328  Sterimol/B3: 4.97289
  Sterimol/B4: 7.76417  Sterimol/L: 16.1343 
 
 Surface and Volume Properties
  Accessible surface: 585.97  Positive charged surface: 401.5  Negative charged surface: 184.47  Volume: 332.125
  Hydrophobic surface: 333.249  Hydrophilic surface: 252.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.