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PUBCHEM-ZINC05162627

 MMsINC code: MMs03218121
Type: Neutral
Formula: C20H16FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)c2c(Oc3c1N1CCCC1N)cccc2
InChI:   InChI=1/C20H16FN3O4/c21-12-8-10-16-19(17(12)23-7-3-6-15(23)22)28-14-5-2-1-4-13(14)24(16)9-11(18(10)25)20(26)27/h1-2,4-5,8-9,15H,3,6-7,22H2,(H,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.363 g/mol  logS: -4.76371  SlogP: 3.1193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0661663  Sterimol/B1: 3.18184  Sterimol/B2: 3.7148  Sterimol/B3: 4.17389
  Sterimol/B4: 9.32083  Sterimol/L: 14.6393 
 
 Surface and Volume Properties
  Accessible surface: 576.935  Positive charged surface: 356.017  Negative charged surface: 220.919  Volume: 324
  Hydrophobic surface: 386.204  Hydrophilic surface: 190.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.