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NCID-ZINC05029775

 MMsINC code: MMs02430300
Type: Neutral
Formula: C19H16FN3O5
SMILES:   FC1=CN(C2OC(C(=O)Nc3c4c(ccc3)cccc4)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C19H16FN3O5/c20-12-9-23(19(27)22-17(12)25)15-8-14(24)16(28-15)18(26)21-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,9,14-16,24H,8H2,(H,21,26)(H,22,25,27)/t14-,15+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=95.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.351 g/mol  logS: -4.74205  SlogP: 1.7258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533641  Sterimol/B1: 2.93984  Sterimol/B2: 3.53183  Sterimol/B3: 3.6294
  Sterimol/B4: 6.86926  Sterimol/L: 16.7939 
 
 Surface and Volume Properties
  Accessible surface: 587.808  Positive charged surface: 315.413  Negative charged surface: 262.038  Volume: 326.5
  Hydrophobic surface: 394.292  Hydrophilic surface: 193.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.