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PUBCHEM-ZINC06476437

 MMsINC code: MMs03756114
Type: Neutral
Formula: C21H19FN4O2
SMILES:   Fc1ccc(cc1)CNC(=O)c1nc(oc1)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H19FN4O2/c22-15-7-5-13(6-8-15)10-25-20(27)19-12-28-21(26-19)17(23)9-14-11-24-18-4-2-1-3-16(14)18/h1-8,11-12,17,24H,9-10,23H2,(H,25,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.407 g/mol  logS: -4.17735  SlogP: 3.82937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382757  Sterimol/B1: 3.52478  Sterimol/B2: 4.01569  Sterimol/B3: 5.23612
  Sterimol/B4: 5.91386  Sterimol/L: 18.8669 
 
 Surface and Volume Properties
  Accessible surface: 663.198  Positive charged surface: 366.815  Negative charged surface: 293.586  Volume: 352.5
  Hydrophobic surface: 502.296  Hydrophilic surface: 160.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.