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MAYBRIDGE-ZINC00093216

 MMsINC code: MMs02130627
Type: Neutral
Formula: C12H10F2N2O2
SMILES:   Fc1ccc(F)cc1N\C=C(\C#N)/C(OCC)=O
InChI:   InChI=1/C12H10F2N2O2/c1-2-18-12(17)8(6-15)7-16-11-5-9(13)3-4-10(11)14/h3-5,7,16H,2H2,1H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.22 g/mol  logS: -3.16621  SlogP: 2.34728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00716538  Sterimol/B1: 2.3749  Sterimol/B2: 2.3762  Sterimol/B3: 4.43996
  Sterimol/B4: 5.03792  Sterimol/L: 15.833 
 
 Surface and Volume Properties
  Accessible surface: 473.565  Positive charged surface: 241.019  Negative charged surface: 232.546  Volume: 222.25
  Hydrophobic surface: 334.163  Hydrophilic surface: 139.402
 
 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.