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PUBCHEM-ZINC05930127

 MMsINC code: MMs03448918
Type: Neutral
Formula: C19H20FN3O5
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CCN(CC1)C(=O)C)C
InChI:   InChI=1/C19H20FN3O5/c1-10-9-28-18-15-12(17(25)13(19(26)27)8-23(10)15)7-14(20)16(18)22-5-3-21(4-6-22)11(2)24/h7-8,10H,3-6,9H2,1-2H3,(H,26,27)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.383 g/mol  logS: -3.01564  SlogP: 1.2463  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0708984  Sterimol/B1: 2.5575  Sterimol/B2: 2.90283  Sterimol/B3: 4.50532
  Sterimol/B4: 7.81892  Sterimol/L: 17.5764 
 
 Surface and Volume Properties
  Accessible surface: 601.2  Positive charged surface: 409.157  Negative charged surface: 192.044  Volume: 336.875
  Hydrophobic surface: 395.676  Hydrophilic surface: 205.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03448919
PUBCHEM-ZINC05930127