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CHEMBRIDGE-ZINC01407539

 MMsINC code: MMs00693899
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-/m0/s1

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Potential Energy
Epot(MMFF94)=39.4108 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: 0.0572183  Sterimol/B1: 2.47462  Sterimol/B2: 3.15214  Sterimol/B3: 5.01562
  Sterimol/B4: 5.79101  Sterimol/L: 17.1673 
 
 Surface and Volume Properties
  Accessible surface: 535.936  Positive charged surface: 338.605  Negative charged surface: 197.331  Volume: 279.75
  Hydrophobic surface: 403.882  Hydrophilic surface: 132.054
 
 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.