MMsINC Database Search


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MMsINC code: MMs02123260

Type: Neutral
Formula: C₁₅H₁₀FNO₂

SMILES:

Fc1ccc(Oc2ccccc2C(=O)CC#N)cc1

InChI:

InChI=1/C15H10FNO2/c16-11-5-7-12(8-6-11)19-15-4-2-1-3-13(15)14(18)9-10-17/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3335 kcal/mol

Physical Properties
Molecular Weight: 255.248 g/mol	logS: -4.02677	SlogP: 3.71438	Reactive groups: 0

Topological Properties
Globularity: 0.0913111	Sterimol/B1: 2.47706	Sterimol/B2: 3.61745	Sterimol/B3: 3.63652
Sterimol/B4: 8.1661	Sterimol/L: 14.0295

Surface and Volume Properties
Accessible surface: 474.169	Positive charged surface: 247.388	Negative charged surface: 226.782	Volume: 238.75
Hydrophobic surface: 362.384	Hydrophilic surface: 111.785

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.