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IBS-ZINC02414646

 MMsINC code: MMs01856395
Type: Neutral
Formula: C21H18FN5O2
SMILES:   Fc1ccc(cc1)C1n2nc(nc2NC(C1)c1ccccc1)N1C(=O)CCC1=O
InChI:   InChI=1/C21H18FN5O2/c22-15-8-6-14(7-9-15)17-12-16(13-4-2-1-3-5-13)23-20-24-21(25-27(17)20)26-18(28)10-11-19(26)29/h1-9,16-17H,10-12H2,(H,23,24,25)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.406 g/mol  logS: -5.45481  SlogP: 3.4079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973592  Sterimol/B1: 3.59491  Sterimol/B2: 3.60802  Sterimol/B3: 4.28951
  Sterimol/B4: 9.19953  Sterimol/L: 16.5824 
 
 Surface and Volume Properties
  Accessible surface: 639.338  Positive charged surface: 362.821  Negative charged surface: 276.517  Volume: 350.875
  Hydrophobic surface: 501.552  Hydrophilic surface: 137.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.