MMsINC Database Search


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MMsINC code: MMs02709442

Type: Neutral
Formula: C₁₅H₁₁FN₂O₂

SMILES:

Fc1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)NC)\C#N

InChI:

InChI=1/C15H11FN2O2/c1-18-15(19)11(9-17)8-13-6-7-14(20-13)10-2-4-12(16)5-3-10/h2-8H,1H3,(H,18,19)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4849 kcal/mol

Physical Properties
Molecular Weight: 270.263 g/mol	logS: -4.86552	SlogP: 2.73868	Reactive groups: 0

Topological Properties
Globularity: 0.00329471	Sterimol/B1: 2.37485	Sterimol/B2: 2.37526	Sterimol/B3: 3.66846
Sterimol/B4: 6.2322	Sterimol/L: 15.7481

Surface and Volume Properties
Accessible surface: 490.428	Positive charged surface: 273.563	Negative charged surface: 216.865	Volume: 251.375
Hydrophobic surface: 391.014	Hydrophilic surface: 99.414

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.