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IFLAB-ZINC04275980

 MMsINC code: MMs02034605
Type: Neutral
Formula: C17H14FN3O2
SMILES:   Fc1ccc(cc1)-c1oc(nn1)NC(=O)CCc1ccccc1
InChI:   InChI=1/C17H14FN3O2/c18-14-9-7-13(8-10-14)16-20-21-17(23-16)19-15(22)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=51.1038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.316 g/mol  logS: -6.16201  SlogP: 3.44697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264024  Sterimol/B1: 3.35813  Sterimol/B2: 3.61714  Sterimol/B3: 3.61893
  Sterimol/B4: 4.28649  Sterimol/L: 20.3281 
 
 Surface and Volume Properties
  Accessible surface: 570.747  Positive charged surface: 308.058  Negative charged surface: 262.689  Volume: 284.125
  Hydrophobic surface: 447.342  Hydrophilic surface: 123.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.