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CHEMBRIDGE-ZINC03410527

 MMsINC code: MMs00753070
Type: Neutral
Formula: C19H14FN3O2
SMILES:   Fc1ccc(cc1)-c1nn(cc1C(Oc1ccccc1)=O)CCC#N
InChI:   InChI=1/C19H14FN3O2/c20-15-9-7-14(8-10-15)18-17(13-23(22-18)12-4-11-21)19(24)25-16-5-2-1-3-6-16/h1-3,5-10,13H,4,12H2

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Potential Energy
Epot(MMFF94)=78.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.338 g/mol  logS: -4.77844  SlogP: 4.08848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788041  Sterimol/B1: 3.5135  Sterimol/B2: 3.82527  Sterimol/B3: 4.23231
  Sterimol/B4: 8.77089  Sterimol/L: 16.9691 
 
 Surface and Volume Properties
  Accessible surface: 602.8  Positive charged surface: 332.079  Negative charged surface: 270.722  Volume: 311.75
  Hydrophobic surface: 472.836  Hydrophilic surface: 129.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.