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CHEMBRIDGE-ZINC01407540

 MMsINC code: MMs00693900
Type: Neutral
Formula: C17H16FN3O
SMILES:   Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC2CC2)C1
InChI:   InChI=1/C17H16FN3O/c18-12-3-1-10(2-4-12)11-7-15-14(16(22)8-11)9-19-17(21-15)20-13-5-6-13/h1-4,9,11,13H,5-8H2,(H,19,20,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=39.5381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.333 g/mol  logS: -3.76085  SlogP: 3.10267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568427  Sterimol/B1: 2.47452  Sterimol/B2: 3.21423  Sterimol/B3: 5.01196
  Sterimol/B4: 5.75189  Sterimol/L: 17.1087 
 
 Surface and Volume Properties
  Accessible surface: 538.228  Positive charged surface: 340.378  Negative charged surface: 197.85  Volume: 280.125
  Hydrophobic surface: 404.48  Hydrophilic surface: 133.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.