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ENAMINE-ZINC03236354

 MMsINC code: MMs01322161
Type: Neutral
Formula: C14H9FN2O2
SMILES:   Fc1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C14H9FN2O2/c15-11-3-1-9(2-4-11)13-6-5-12(19-13)7-10(8-16)14(17)18/h1-7H,(H2,17,18)/b10-7-

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Potential Energy
Epot(MMFF94)=50.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.236 g/mol  logS: -4.97151  SlogP: 2.47798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332776  Sterimol/B1: 2.38145  Sterimol/B2: 3.19251  Sterimol/B3: 3.31058
  Sterimol/B4: 6.09419  Sterimol/L: 14.8752 
 
 Surface and Volume Properties
  Accessible surface: 462.641  Positive charged surface: 233.787  Negative charged surface: 228.854  Volume: 231.625
  Hydrophobic surface: 305.504  Hydrophilic surface: 157.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.