MMsINC Database Search


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MMsINC code: MMs03116475

Type: Neutral
Formula: C₁₄H₁₀FNO

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1cccnc1

InChI:

InChI=1/C14H10FNO/c15-13-6-4-12(5-7-13)14(17)8-3-11-2-1-9-16-10-11/h1-10H/b8-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2367 kcal/mol

Physical Properties
Molecular Weight: 227.238 g/mol	logS: -3.00035	SlogP: 3.1168	Reactive groups: 1

Topological Properties
Globularity: 4.94211e-07	Sterimol/B1: 2.09755	Sterimol/B2: 2.10357	Sterimol/B3: 3.95899
Sterimol/B4: 4.3251	Sterimol/L: 14.9487

Surface and Volume Properties
Accessible surface: 443.06	Positive charged surface: 232.811	Negative charged surface: 210.248	Volume: 218.625
Hydrophobic surface: 392.963	Hydrophilic surface: 50.097

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.