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IFLAB-ZINC04276164

 MMsINC code: MMs02034789
Type: Neutral
Formula: C15H10FN3O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1oc(nn1)-c1ccccc1
InChI:   InChI=1/C15H10FN3O2/c16-12-8-4-7-11(9-12)13(20)17-15-19-18-14(21-15)10-5-2-1-3-6-10/h1-9H,(H,17,19,20)

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Potential Energy
Epot(MMFF94)=55.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.262 g/mol  logS: -6.21862  SlogP: 3.128  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.29848e-07  Sterimol/B1: 2.09792  Sterimol/B2: 2.1019  Sterimol/B3: 3.81445
  Sterimol/B4: 4.2889  Sterimol/L: 17.644 
 
 Surface and Volume Properties
  Accessible surface: 507.341  Positive charged surface: 244.716  Negative charged surface: 262.625  Volume: 250.625
  Hydrophobic surface: 388.317  Hydrophilic surface: 119.024
 
 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.