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PUBCHEM-ZINC00037767

 MMsINC code: MMs02628379
Type: Neutral
Formula: C19H13FN2O2
SMILES:   Fc1ccc(-n2nc(c3c2OC(=O)C=C3c2ccccc2)C)cc1
InChI:   InChI=1/C19H13FN2O2/c1-12-18-16(13-5-3-2-4-6-13)11-17(23)24-19(18)22(21-12)15-9-7-14(20)8-10-15/h2-11H,1H3

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Potential Energy
Epot(MMFF94)=112.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.323 g/mol  logS: -5.62203  SlogP: 3.48781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450342  Sterimol/B1: 2.49824  Sterimol/B2: 2.60217  Sterimol/B3: 3.85864
  Sterimol/B4: 7.84058  Sterimol/L: 16.7806 
 
 Surface and Volume Properties
  Accessible surface: 536.196  Positive charged surface: 261.121  Negative charged surface: 275.075  Volume: 294.375
  Hydrophobic surface: 465.985  Hydrophilic surface: 70.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.